3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile

C12H13ClN2S — CID 102665276

IUPAC3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H13ClN2S/c13-12-7-10(8-14)1-2-11(12)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2
InChIKeyMVIFJHMFRMTOIE-UHFFFAOYSA-N
MW252.77 g/mol
LogP2.76
Rot. Bonds2

About 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile

3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile (PubChem CID 102665276) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
PubChem CID102665276
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H13ClN2S/c13-12-7-10(8-14)1-2-11(12)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2
InChIKeyMVIFJHMFRMTOIE-UHFFFAOYSA-N
XLogP2.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
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2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
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3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile (CID 102665276) is 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile is N#Cc1ccc(CN2CCSCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile?
The InChIKey is MVIFJHMFRMTOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-12-7-10(8-14)1-2-11(12)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2.
What are the key properties of 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile?
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile has a molecular weight of 252.77 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 102665276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).