2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine

C12H17ClN2S — CID 64630059

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)C(Sc2ncccc2Cl)C1
InChIInChI=1S/C12H17ClN2S/c1-8-4-5-10(14)11(7-8)16-12-9(13)3-2-6-15-12/h2-3,6,8,10-11H,4-5,7,14H2,1H3
InChIKeyOIKRZIOTJOSPRB-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.34
Rot. Bonds2

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine

2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine (PubChem CID 64630059) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine
PubChem CID64630059
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)C(Sc2ncccc2Cl)C1
InChIInChI=1S/C12H17ClN2S/c1-8-4-5-10(14)11(7-8)16-12-9(13)3-2-6-15-12/h2-3,6,8,10-11H,4-5,7,14H2,1H3
InChIKeyOIKRZIOTJOSPRB-UHFFFAOYSA-N
XLogP3.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine (CID 64630059) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine is CC1CCC(N)C(Sc2ncccc2Cl)C1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine?
The InChIKey is OIKRZIOTJOSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-8-4-5-10(14)11(7-8)16-12-9(13)3-2-6-15-12/h2-3,6,8,10-11H,4-5,7,14H2,1H3.
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine?
2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine has a molecular weight of 256.80 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 64630059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).