3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one

C11H15Cl2NOS — CID 170859365

IUPAC3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCN(CCCl)CCCl)c1cccs1
InChIInChI=1S/C11H15Cl2NOS/c12-4-7-14(8-5-13)6-3-10(15)11-2-1-9-16-11/h1-2,9H,3-8H2
InChIKeyICTHLTRXXARUME-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.10
Rot. Bonds8

About 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one

3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one (PubChem CID 170859365) has the molecular formula C11H15Cl2NOS and a molecular weight of 280.22 g/mol. Its IUPAC name is 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one
PubChem CID170859365
Molecular FormulaC11H15Cl2NOS
Molecular Weight280.22 g/mol
Exact Mass279.03
IUPAC Name3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCN(CCCl)CCCl)c1cccs1
InChIInChI=1S/C11H15Cl2NOS/c12-4-7-14(8-5-13)6-3-10(15)11-2-1-9-16-11/h1-2,9H,3-8H2
InChIKeyICTHLTRXXARUME-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60686397
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone
CID 158976302
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-thiophen-2-ylpropan-1-one
CID 26179
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
4-[benzyl(ethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60687710
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
CID 60692201

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one (CID 170859365) is 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one is O=C(CCN(CCCl)CCCl)c1cccs1.
What is the InChIKey of 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one?
The InChIKey is ICTHLTRXXARUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NOS/c12-4-7-14(8-5-13)6-3-10(15)11-2-1-9-16-11/h1-2,9H,3-8H2.
What are the key properties of 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one?
3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one has a molecular weight of 280.22 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 170859365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).