Thiotepa Impurity 8

CAT: 1596-AR-T04960-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T04960-06Size:250 Units

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CAS Number

62679-38-3

Synonyms

Bis[ (aziridin-1-yl) ]phosphinothioic chloride

Molecular Formula

C4H8ClN2PS

Molecular Weight

182.61

API Name

Thiotepa

Chemical Information

Bis[(aziridin-1-yl)]phosphinothioic chloride

CAS Number	62679-38-3
PubChem CID	71383883
IUPAC Name	bis(aziridin-1-yl)-chloro-sulfanylidene-lambda5-phosphane
Molecular Formula	C4H8ClN2PS
Molecular Weight	182.61
XLogP	1.9
Topological Polar Surface Area	38.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	9
Formal Charge	0
Complexity	161

SMILES

C1CN1P(=S)(N2CC2)Cl

InChI

InChI=1S/C4H8ClN2PS/c5-8(9,6-1-2-6)7-3-4-7/h1-4H2

InChIKey

QHFFIPVTRAMCTJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62679-38-3

CID: 71383883

Formula: C4H8ClN2PS

MW: 182.61

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.61
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	181.9834341
Monoisotopic Mass	181.9834341
Topological Polar Surface Area	38.1 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