N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine

C16H29NS — CID 106653176

IUPACN-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC1CCCC1)C1=CCCCC1
InChIInChI=1S/C16H29NS/c1-2-12-17-16(14-8-4-3-5-9-14)13-18-15-10-6-7-11-15/h8,15-17H,2-7,9-13H2,1H3
InChIKeyALLXQCRAWNWJCJ-UHFFFAOYSA-N
MW267.48 g/mol
LogP4.53
Rot. Bonds7

About N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine

N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine (PubChem CID 106653176) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
PubChem CID106653176
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC NameN-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC1CCCC1)C1=CCCCC1
InChIInChI=1S/C16H29NS/c1-2-12-17-16(14-8-4-3-5-9-14)13-18-15-10-6-7-11-15/h8,15-17H,2-7,9-13H2,1H3
InChIKeyALLXQCRAWNWJCJ-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 54.53
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 N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine (CID 106653176) is N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine is CCCNC(CSC1CCCC1)C1=CCCCC1.
What is the InChIKey of N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine?
The InChIKey is ALLXQCRAWNWJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS/c1-2-12-17-16(14-8-4-3-5-9-14)13-18-15-10-6-7-11-15/h8,15-17H,2-7,9-13H2,1H3.
What are the key properties of N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine?
N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine has a molecular weight of 267.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexen-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 106653176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).