3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol

C13H18O2S — CID 151540148

IUPAC3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
SMILESC=S1C=CC=C1CC1CC=C(C)C(O)C1O
InChIInChI=1S/C13H18O2S/c1-9-5-6-10(13(15)12(9)14)8-11-4-3-7-16(11)2/h3-5,7,10,12-15H,2,6,8H2,1H3
InChIKeyPYHOGWJIHLAUNH-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.18
Rot. Bonds2

About 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol

3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol (PubChem CID 151540148) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
PubChem CID151540148
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
SMILESC=S1C=CC=C1CC1CC=C(C)C(O)C1O
InChIInChI=1S/C13H18O2S/c1-9-5-6-10(13(15)12(9)14)8-11-4-3-7-16(11)2/h3-5,7,10,12-15H,2,6,8H2,1H3
InChIKeyPYHOGWJIHLAUNH-UHFFFAOYSA-N
XLogP2.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
CID 71525225
3-Methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol
CID 139472256
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
2-Methyl-5-[(1-methylidenethiophen-2-yl)methyl]cyclohex-2-en-1-ol
CID 150205104
acetic acid;(1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
CID 177720207
(1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
CID 151540147

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
The IUPAC name of 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol (CID 151540148) is 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
The canonical SMILES for 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol is C=S1C=CC=C1CC1CC=C(C)C(O)C1O.
What is the InChIKey of 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
The InChIKey is PYHOGWJIHLAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-5-6-10(13(15)12(9)14)8-11-4-3-7-16(11)2/h3-5,7,10,12-15H,2,6,8H2,1H3.
What are the key properties of 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol has a molecular weight of 238.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 151540148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).