(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol

C17H28O2S — CID 87525134

IUPAC(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
SMILESCCSC/C=C(/C)C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C17H28O2S/c1-6-20-10-8-13(2)7-9-17(19)14(3)11-15(18)12-16(17,4)5/h8,14-15,18-19H,6,10-12H2,1-5H3/b13-8-/t14-,15-,17+/m1/s1
InChIKeyUZGGZDNAMKXMNZ-PJIIXZMESA-N
MW296.48 g/mol
LogP3.24
Rot. Bonds3

About (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol

(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol (PubChem CID 87525134) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
PubChem CID87525134
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
SMILESCCSC/C=C(/C)C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C17H28O2S/c1-6-20-10-8-13(2)7-9-17(19)14(3)11-15(18)12-16(17,4)5/h8,14-15,18-19H,6,10-12H2,1-5H3/b13-8-/t14-,15-,17+/m1/s1
InChIKeyUZGGZDNAMKXMNZ-PJIIXZMESA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The IUPAC name of (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol (CID 87525134) is (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol.
What is the SMILES notation for (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The canonical SMILES for (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol is CCSC/C=C(/C)C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The InChIKey is UZGGZDNAMKXMNZ-PJIIXZMESA-N. The full InChI is InChI=1S/C17H28O2S/c1-6-20-10-8-13(2)7-9-17(19)14(3)11-15(18)12-16(17,4)5/h8,14-15,18-19H,6,10-12H2,1-5H3/b13-8-/t14-,15-,17+/m1/s1.
What are the key properties of (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol has a molecular weight of 296.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol is sourced from PubChem (CID 87525134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).