3-cyclohex-3-en-1-ylsulfanylpropan-1-amine

C9H17NS — CID 58684239

IUPAC3-cyclohex-3-en-1-ylsulfanylpropan-1-amine
SMILESNCCCSC1CC=CCC1
InChIInChI=1S/C9H17NS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-2,9H,3-8,10H2
InChIKeyGDRPYFNGDIBGDP-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.18
Rot. Bonds4

About 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine

3-cyclohex-3-en-1-ylsulfanylpropan-1-amine (PubChem CID 58684239) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-cyclohex-3-en-1-ylsulfanylpropan-1-amine
PubChem CID58684239
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-cyclohex-3-en-1-ylsulfanylpropan-1-amine
SMILESNCCCSC1CC=CCC1
InChIInChI=1S/C9H17NS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-2,9H,3-8,10H2
InChIKeyGDRPYFNGDIBGDP-UHFFFAOYSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexa-1,3-dien-1-ylsulfanylethanamine
CID 20187847
2-Octadec-9-enylsulfanylethanamine
CID 53684951
2-Undec-2-enylsulfanylethanamine
CID 54235439
3-Cyclopent-3-en-1-ylsulfanylpropan-1-amine
CID 58684245
2-Cyclohex-3-en-1-ylsulfinylethanamine
CID 58684372
2-Cyclohex-3-en-1-ylsulfanylethanamine
CID 58684471
2-Cyclopent-2-en-1-ylsulfanylethanamine
CID 58684537
3-Cyclohex-3-en-1-ylsulfonylpropan-1-amine
CID 58684559
2-Cyclopent-3-en-1-ylsulfanylethanamine
CID 58684734
3-Cyclohex-2-en-1-ylsulfanylpropan-1-amine
CID 58684758
2-Cyclohex-2-en-1-ylsulfinylethanamine
CID 58684762
3-[(E)-pent-3-enyl]sulfanylpropan-1-amine
CID 58684767

Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine?
The IUPAC name of 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine (CID 58684239) is 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine.
What is the SMILES notation for 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine?
The canonical SMILES for 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine is NCCCSC1CC=CCC1.
What is the InChIKey of 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine?
The InChIKey is GDRPYFNGDIBGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-2,9H,3-8,10H2.
What are the key properties of 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine?
3-cyclohex-3-en-1-ylsulfanylpropan-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-ylsulfanylpropan-1-amine is sourced from PubChem (CID 58684239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).