[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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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).