[2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine

C20H39NS — CID 170361719

IUPAC[2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine
SMILESCCCC(CCC)SC(C)/C=C/CC1CCCCCC1CN
InChIInChI=1S/C20H39NS/c1-4-10-20(11-5-2)22-17(3)12-9-15-18-13-7-6-8-14-19(18)16-21/h9,12,17-20H,4-8,10-11,13-16,21H2,1-3H3/b12-9+
InChIKeyPQYBMZTVBPINPK-FMIVXFBMSA-N
MW325.61 g/mol
LogP6.18
Rot. Bonds10

About [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine

[2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine (PubChem CID 170361719) has the molecular formula C20H39NS and a molecular weight of 325.61 g/mol. Its IUPAC name is [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine.

Molecular Properties

Compound Name[2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine
PubChem CID170361719
Molecular FormulaC20H39NS
Molecular Weight325.61 g/mol
Exact Mass325.28
IUPAC Name[2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine
SMILESCCCC(CCC)SC(C)/C=C/CC1CCCCCC1CN
InChIInChI=1S/C20H39NS/c1-4-10-20(11-5-2)22-17(3)12-9-15-18-13-7-6-8-14-19(18)16-21/h9,12,17-20H,4-8,10-11,13-16,21H2,1-3H3/b12-9+
InChIKeyPQYBMZTVBPINPK-FMIVXFBMSA-N
XLogP6.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
CID 19802885
2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
2-(3,7,11,15-Tetramethyl-2-hexadecaen-1-ylthio)ethylamine
CID 73654277
(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
CID 89263014
3-[5-(Cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 90967794
3-[3-(3-Cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 91253982
5-(3-Ethyldecyl)-2,3-dihydrothiophen-2-amine
CID 123843003
3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine
CID 130458750
4-methyl-2-[(E)-9-methyl-7-methylidene-5-(2-methylprop-2-enyl)dec-3-enyl]sulfanylpent-1-en-3-amine
CID 132162718
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
CID 142160705
(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine
CID 155207463
CID 156422232
CID 156422232

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine?
The IUPAC name of [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine (CID 170361719) is [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine.
What is the SMILES notation for [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine?
The canonical SMILES for [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine is CCCC(CCC)SC(C)/C=C/CC1CCCCCC1CN.
What is the InChIKey of [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine?
The InChIKey is PQYBMZTVBPINPK-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H39NS/c1-4-10-20(11-5-2)22-17(3)12-9-15-18-13-7-6-8-14-19(18)16-21/h9,12,17-20H,4-8,10-11,13-16,21H2,1-3H3/b12-9+.
What are the key properties of [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine?
[2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine has a molecular weight of 325.61 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-4-heptan-4-ylsulfanylpent-2-enyl]cycloheptyl]methanamine is sourced from PubChem (CID 170361719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).