(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol

C11H18OS2 — CID 10823379

IUPAC(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol
SMILESC[C@H](C1SCCS1)[C@@H]1CC=CC[C@@H]1O
InChIInChI=1S/C11H18OS2/c1-8(11-13-6-7-14-11)9-4-2-3-5-10(9)12/h2-3,8-12H,4-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyXVAFXFWVJWIRFN-GUBZILKMSA-N
MW230.40 g/mol
LogP2.76
Rot. Bonds2

About (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol

(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol (PubChem CID 10823379) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol
PubChem CID10823379
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Name(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol
SMILESC[C@H](C1SCCS1)[C@@H]1CC=CC[C@@H]1O
InChIInChI=1S/C11H18OS2/c1-8(11-13-6-7-14-11)9-4-2-3-5-10(9)12/h2-3,8-12H,4-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyXVAFXFWVJWIRFN-GUBZILKMSA-N
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol with MolForge

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Related Compounds

(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
(7-Methyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl)methanol
CID 3398611
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
1-Cyclopent-2-en-1-yl-2-[dimethyl(methyl)-lambda4-sulfanyl]ethanol
CID 91475778
4-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methylthiolan-2-ol
CID 129300171
1-Cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
CID 148659264
1-[(7R)-1,4-dithiaspiro[4.5]dec-8-en-7-yl]ethanol
CID 163456874
4-(Thiolan-1-ium-1-yl)-1,2,8,8a-tetrahydronaphthalen-1-ol
CID 163978675
(3R,4R)-1-(1,3-dithian-2-ylidene)-3,7-dimethyloct-6-en-4-ol
CID 11086915
(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol
CID 12000575
[6-(1,3-Dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol
CID 13047888
2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol
CID 14433338

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol?
The IUPAC name of (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol (CID 10823379) is (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol is C[C@H](C1SCCS1)[C@@H]1CC=CC[C@@H]1O.
What is the InChIKey of (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol?
The InChIKey is XVAFXFWVJWIRFN-GUBZILKMSA-N. The full InChI is InChI=1S/C11H18OS2/c1-8(11-13-6-7-14-11)9-4-2-3-5-10(9)12/h2-3,8-12H,4-7H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol?
(1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol has a molecular weight of 230.40 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 10823379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).