Thiotepa Impurity 2

CAT: 1299-RM-T080902-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T080902-02Size:25 mg

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CAS Number

14056-57-6

Synonyms

Di (aziridin-1-yl) phosphinothioic O-acid--di (aziridin-1-yl) phosphinothioic S-acid (1/1)

Molecular Formula

C4H9N2OPS

Molecular Weight

164.16

Target Alternative Name

Thiotepa

Product Name Synonym

Di (aziridin-1-yl) phosphinothioic O-acid--di (aziridin-1-yl) phosphinothioic S-acid (1/1)

Chemical Information

P,P-Bisaziridinyl Thiophosphate

CAS Number	14056-57-6
PubChem CID	14700528
IUPAC Name	bis(aziridin-1-yl)-hydroxy-sulfanylidene-lambda5-phosphane
Molecular Formula	C4H9N2OPS
Molecular Weight	164.17
XLogP	0.6
Topological Polar Surface Area	58.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	9
Formal Charge	0
Complexity	161

SMILES

C1CN1P(=S)(N2CC2)O

InChI

InChI=1S/C4H9N2OPS/c7-8(9,5-1-2-5)6-3-4-6/h1-4H2,(H,7,9)

InChIKey

YPTSKUJWNMNWGO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14056-57-6

CID: 14700528

Formula: C4H9N2OPS

MW: 164.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.17
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	164.01732109
Monoisotopic Mass	164.01732109
Topological Polar Surface Area	58.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	161
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes