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

C13H18O2S — CID 151540147

IUPAC(1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
SMILESC=S1C=CC=C1C[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
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/t10-,12+,13+,16?/m0/s1
InChIKeyPYHOGWJIHLAUNH-RTVKNMPLSA-N
MW238.35 g/mol
LogP2.18
Rot. Bonds2

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

(1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol (PubChem CID 151540147) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
PubChem CID151540147
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol
SMILESC=S1C=CC=C1C[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
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/t10-,12+,13+,16?/m0/s1
InChIKeyPYHOGWJIHLAUNH-RTVKNMPLSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol (CID 151540147) is (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol is C=S1C=CC=C1C[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
The InChIKey is PYHOGWJIHLAUNH-RTVKNMPLSA-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/t10-,12+,13+,16?/m0/s1.
What are the key properties of (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol?
(1R,2R,6S)-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 (1R,2R,6S)-3-methyl-6-[(1-methylidenethiophen-2-yl)methyl]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 151540147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).