1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine

C22H37NS — CID 122643695

IUPAC1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine
SMILESCC(N)CSC(C1C=CCCC1)(C1CC=CCC1)C1CCCCC1
InChIInChI=1S/C22H37NS/c1-18(23)17-24-22(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5,7,13,18-21H,3-4,6,8-12,14-17,23H2,1H3
InChIKeyXJCYMNZMTKORTO-UHFFFAOYSA-N
MW347.61 g/mol
LogP6.10
Rot. Bonds6

About 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine

1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine (PubChem CID 122643695) has the molecular formula C22H37NS and a molecular weight of 347.61 g/mol. Its IUPAC name is 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine
PubChem CID122643695
Molecular FormulaC22H37NS
Molecular Weight347.61 g/mol
Exact Mass347.26
IUPAC Name1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine
SMILESCC(N)CSC(C1C=CCCC1)(C1CC=CCC1)C1CCCCC1
InChIInChI=1S/C22H37NS/c1-18(23)17-24-22(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5,7,13,18-21H,3-4,6,8-12,14-17,23H2,1H3
InChIKeyXJCYMNZMTKORTO-UHFFFAOYSA-N
XLogP6.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine?
The IUPAC name of 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine (CID 122643695) is 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine is CC(N)CSC(C1C=CCCC1)(C1CC=CCC1)C1CCCCC1.
What is the InChIKey of 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine?
The InChIKey is XJCYMNZMTKORTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NS/c1-18(23)17-24-22(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5,7,13,18-21H,3-4,6,8-12,14-17,23H2,1H3.
What are the key properties of 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine?
1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine has a molecular weight of 347.61 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine is sourced from PubChem (CID 122643695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).