(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol

C12H21NS — CID 155373333

IUPAC(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol
SMILESC/C=C\C(=C/CCS)C1CCNCC1
InChIInChI=1S/C12H21NS/c1-2-4-11(5-3-10-14)12-6-8-13-9-7-12/h2,4-5,12-14H,3,6-10H2,1H3/b4-2-,11-5+
InChIKeyLPXDMPMMRHOYJO-RPKNYPMHSA-N
MW211.37 g/mol
LogP2.81
Rot. Bonds4

About (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol

(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol (PubChem CID 155373333) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol.

Molecular Properties

Compound Name(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol
PubChem CID155373333
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol
SMILESC/C=C\C(=C/CCS)C1CCNCC1
InChIInChI=1S/C12H21NS/c1-2-4-11(5-3-10-14)12-6-8-13-9-7-12/h2,4-5,12-14H,3,6-10H2,1H3/b4-2-,11-5+
InChIKeyLPXDMPMMRHOYJO-RPKNYPMHSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol?
The IUPAC name of (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol (CID 155373333) is (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol.
What is the SMILES notation for (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol?
The canonical SMILES for (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol is C/C=C\C(=C/CCS)C1CCNCC1.
What is the InChIKey of (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol?
The InChIKey is LPXDMPMMRHOYJO-RPKNYPMHSA-N. The full InChI is InChI=1S/C12H21NS/c1-2-4-11(5-3-10-14)12-6-8-13-9-7-12/h2,4-5,12-14H,3,6-10H2,1H3/b4-2-,11-5+.
What are the key properties of (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol?
(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol is sourced from PubChem (CID 155373333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).