(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol

C16H25NS2 — CID 143481204

IUPAC(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol
SMILESCSC1(C)/C=C\C(C2CCNCC2)=C/C(C)(S)/C=C\1
InChIInChI=1S/C16H25NS2/c1-15(18)8-9-16(2,19-3)7-4-14(12-15)13-5-10-17-11-6-13/h4,7-9,12-13,17-18H,5-6,10-11H2,1-3H3/b7-4-,9-8-,14-12+
InChIKeySLCLDEWSHRKRSO-DNOFWHPHSA-N
MW295.52 g/mol
LogP3.85
Rot. Bonds2

About (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol

(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol (PubChem CID 143481204) has the molecular formula C16H25NS2 and a molecular weight of 295.52 g/mol. Its IUPAC name is (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol.

Molecular Properties

Compound Name(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol
PubChem CID143481204
Molecular FormulaC16H25NS2
Molecular Weight295.52 g/mol
Exact Mass295.14
IUPAC Name(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol
SMILESCSC1(C)/C=C\C(C2CCNCC2)=C/C(C)(S)/C=C\1
InChIInChI=1S/C16H25NS2/c1-15(18)8-9-16(2,19-3)7-4-14(12-15)13-5-10-17-11-6-13/h4,7-9,12-13,17-18H,5-6,10-11H2,1-3H3/b7-4-,9-8-,14-12+
InChIKeySLCLDEWSHRKRSO-DNOFWHPHSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine;prop-1-ene
CID 141861827
4-(2-Methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine
CID 142113294
4-methyl-4-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]sulfanylpiperidine
CID 142139236
ethane;4-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]piperidine
CID 142165923
ethane;4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]piperidine
CID 142942953
4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine
CID 143150989
4-[(3Z)-3-methylsulfanylhexa-3,5-dien-2-yl]piperidine
CID 144285072
4-(Thiophen-3-ylidenemethyl)piperidine
CID 151297893
(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol
CID 155373333
ethane;4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine
CID 163403157
4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine
CID 170568270
4-[(3Z,5E,6E)-6-ethenyl-5-ethylidenenona-1,3,6,8-tetraen-2-yl]piperidine
CID 141893376

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol?
The IUPAC name of (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol (CID 143481204) is (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol.
What is the SMILES notation for (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol?
The canonical SMILES for (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol is CSC1(C)/C=C\C(C2CCNCC2)=C/C(C)(S)/C=C\1.
What is the InChIKey of (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol?
The InChIKey is SLCLDEWSHRKRSO-DNOFWHPHSA-N. The full InChI is InChI=1S/C16H25NS2/c1-15(18)8-9-16(2,19-3)7-4-14(12-15)13-5-10-17-11-6-13/h4,7-9,12-13,17-18H,5-6,10-11H2,1-3H3/b7-4-,9-8-,14-12+.
What are the key properties of (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol?
(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol has a molecular weight of 295.52 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol is sourced from PubChem (CID 143481204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).