acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine

C17H29NS — CID 143954885

IUPACacetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine
SMILESC#C.C/C=C\C(=C/CSCC1CCCC1)CCCN
InChIInChI=1S/C15H27NS.C2H2/c1-2-6-14(9-5-11-16)10-12-17-13-15-7-3-4-8-15;1-2/h2,6,10,15H,3-5,7-9,11-13,16H2,1H3;1-2H/b6-2-,14-10+;
InChIKeyJVBQIVMCYFGHQM-QNCQAUNVSA-N
MW279.49 g/mol
LogP4.40
Rot. Bonds8

About acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine

acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine (PubChem CID 143954885) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine.

Molecular Properties

Compound Nameacetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine
PubChem CID143954885
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Nameacetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine
SMILESC#C.C/C=C\C(=C/CSCC1CCCC1)CCCN
InChIInChI=1S/C15H27NS.C2H2/c1-2-6-14(9-5-11-16)10-12-17-13-15-7-3-4-8-15;1-2/h2,6,10,15H,3-5,7-9,11-13,16H2,1H3;1-2H/b6-2-,14-10+;
InChIKeyJVBQIVMCYFGHQM-QNCQAUNVSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine?
The IUPAC name of acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine (CID 143954885) is acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine.
What is the SMILES notation for acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine?
The canonical SMILES for acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine is C#C.C/C=C\C(=C/CSCC1CCCC1)CCCN.
What is the InChIKey of acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine?
The InChIKey is JVBQIVMCYFGHQM-QNCQAUNVSA-N. The full InChI is InChI=1S/C15H27NS.C2H2/c1-2-6-14(9-5-11-16)10-12-17-13-15-7-3-4-8-15;1-2/h2,6,10,15H,3-5,7-9,11-13,16H2,1H3;1-2H/b6-2-,14-10+;.
What are the key properties of acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine?
acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine is sourced from PubChem (CID 143954885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).