Thiotepa Impurity 7

CAT: 1596-AR-T04959-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T04959-02Size:25 Units

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CAS Number

1879073-27-4

Molecular Formula

C2H4Cl2NPS

Molecular Weight

175.99

API Name

Thiotepa

Chemical Information

Thiotepa Impurity 5

CAS Number	1879073-27-4
PubChem CID	177832436
IUPAC Name	aziridin-1-yl-dichloro-sulfanylidene-lambda5-phosphane
Molecular Formula	C2H4Cl2NPS
Molecular Weight	176.00
XLogP	2.7
Topological Polar Surface Area	35.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	7
Formal Charge	0
Complexity	117

SMILES

C1CN1P(=S)(Cl)Cl

InChI

InChI=1S/C2H4Cl2NPS/c3-6(4,7)5-1-2-5/h1-2H2

InChIKey

ORCQZWYFMZRXRF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1879073-27-4

CID: 177832436

Formula: C2H4Cl2NPS

MW: 176.00

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.00
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	174.9179127
Monoisotopic Mass	174.9179127
Topological Polar Surface Area	35.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	117
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