N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine

C7H14ClNS — CID 171766663

IUPACN-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine
SMILESCNSC[C@@H]1CCCC1Cl
InChIInChI=1S/C7H14ClNS/c1-9-10-5-6-3-2-4-7(6)8/h6-7,9H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyUODROOSKDIKZEL-PKPIPKONSA-N
MW179.72 g/mol
LogP2.26
Rot. Bonds3

About N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine

N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine (PubChem CID 171766663) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine.

Molecular Properties

Compound NameN-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine
PubChem CID171766663
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC NameN-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine
SMILESCNSC[C@@H]1CCCC1Cl
InChIInChI=1S/C7H14ClNS/c1-9-10-5-6-3-2-4-7(6)8/h6-7,9H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyUODROOSKDIKZEL-PKPIPKONSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine?
The IUPAC name of N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine (CID 171766663) is N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine.
What is the SMILES notation for N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine?
The canonical SMILES for N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine is CNSC[C@@H]1CCCC1Cl.
What is the InChIKey of N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine?
The InChIKey is UODROOSKDIKZEL-PKPIPKONSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-9-10-5-6-3-2-4-7(6)8/h6-7,9H,2-5H2,1H3/t6-,7?/m0/s1.
What are the key properties of N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine?
N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine has a molecular weight of 179.72 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-2-chlorocyclopentyl]methylsulfanyl]methanamine is sourced from PubChem (CID 171766663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).