1-[(2-methylcycloheptyl)amino]ethanethiol

C10H21NS — CID 123433293

IUPAC1-[(2-methylcycloheptyl)amino]ethanethiol
SMILESCC(S)NC1CCCCCC1C
InChIInChI=1S/C10H21NS/c1-8-6-4-3-5-7-10(8)11-9(2)12/h8-12H,3-7H2,1-2H3
InChIKeyPSGSSASHVHAORC-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.82
Rot. Bonds2

About 1-[(2-methylcycloheptyl)amino]ethanethiol

1-[(2-methylcycloheptyl)amino]ethanethiol (PubChem CID 123433293) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 1-[(2-methylcycloheptyl)amino]ethanethiol.

Molecular Properties

Compound Name1-[(2-methylcycloheptyl)amino]ethanethiol
PubChem CID123433293
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name1-[(2-methylcycloheptyl)amino]ethanethiol
SMILESCC(S)NC1CCCCCC1C
InChIInChI=1S/C10H21NS/c1-8-6-4-3-5-7-10(8)11-9(2)12/h8-12H,3-7H2,1-2H3
InChIKeyPSGSSASHVHAORC-UHFFFAOYSA-N
XLogP2.82
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcycloheptyl)amino]ethanethiol?
The IUPAC name of 1-[(2-methylcycloheptyl)amino]ethanethiol (CID 123433293) is 1-[(2-methylcycloheptyl)amino]ethanethiol.
What is the SMILES notation for 1-[(2-methylcycloheptyl)amino]ethanethiol?
The canonical SMILES for 1-[(2-methylcycloheptyl)amino]ethanethiol is CC(S)NC1CCCCCC1C.
What is the InChIKey of 1-[(2-methylcycloheptyl)amino]ethanethiol?
The InChIKey is PSGSSASHVHAORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-8-6-4-3-5-7-10(8)11-9(2)12/h8-12H,3-7H2,1-2H3.
What are the key properties of 1-[(2-methylcycloheptyl)amino]ethanethiol?
1-[(2-methylcycloheptyl)amino]ethanethiol has a molecular weight of 187.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcycloheptyl)amino]ethanethiol is sourced from PubChem (CID 123433293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).