[cyclohexyl(ethyl)amino]sulfanylmethanethiol

C9H19NS2 — CID 130247158

IUPAC[cyclohexyl(ethyl)amino]sulfanylmethanethiol
SMILESCCN(SCS)C1CCCCC1
InChIInChI=1S/C9H19NS2/c1-2-10(12-8-11)9-6-4-3-5-7-9/h9,11H,2-8H2,1H3
InChIKeyULCOCEKEEXTVHC-UHFFFAOYSA-N
MW205.39 g/mol
LogP3.18
Rot. Bonds4

About [cyclohexyl(ethyl)amino]sulfanylmethanethiol

[cyclohexyl(ethyl)amino]sulfanylmethanethiol (PubChem CID 130247158) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is [cyclohexyl(ethyl)amino]sulfanylmethanethiol.

Molecular Properties

Compound Name[cyclohexyl(ethyl)amino]sulfanylmethanethiol
PubChem CID130247158
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Name[cyclohexyl(ethyl)amino]sulfanylmethanethiol
SMILESCCN(SCS)C1CCCCC1
InChIInChI=1S/C9H19NS2/c1-2-10(12-8-11)9-6-4-3-5-7-9/h9,11H,2-8H2,1H3
InChIKeyULCOCEKEEXTVHC-UHFFFAOYSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(ethyl)amino]sulfanylmethanethiol?
The IUPAC name of [cyclohexyl(ethyl)amino]sulfanylmethanethiol (CID 130247158) is [cyclohexyl(ethyl)amino]sulfanylmethanethiol.
What is the SMILES notation for [cyclohexyl(ethyl)amino]sulfanylmethanethiol?
The canonical SMILES for [cyclohexyl(ethyl)amino]sulfanylmethanethiol is CCN(SCS)C1CCCCC1.
What is the InChIKey of [cyclohexyl(ethyl)amino]sulfanylmethanethiol?
The InChIKey is ULCOCEKEEXTVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-2-10(12-8-11)9-6-4-3-5-7-9/h9,11H,2-8H2,1H3.
What are the key properties of [cyclohexyl(ethyl)amino]sulfanylmethanethiol?
[cyclohexyl(ethyl)amino]sulfanylmethanethiol has a molecular weight of 205.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(ethyl)amino]sulfanylmethanethiol is sourced from PubChem (CID 130247158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).