(1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol

C10H18O2S — CID 142838400

IUPAC(1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
SMILESCS(C)(C)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H18O2S/c1-13(2,3)7-8-5-4-6-9(11)10(8)12/h4-6,9-12H,7H2,1-3H3/t9-,10+/m0/s1
InChIKeyNVCLTNXZBSADKB-VHSXEESVSA-N
MW202.32 g/mol
LogP0.90
Rot. Bonds2

About (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 142838400) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID142838400
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name(1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
SMILESCS(C)(C)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H18O2S/c1-13(2,3)7-8-5-4-6-9(11)10(8)12/h4-6,9-12H,7H2,1-3H3/t9-,10+/m0/s1
InChIKeyNVCLTNXZBSADKB-VHSXEESVSA-N
XLogP0.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol 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

cis-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
(1S,2S)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
4a,6,10,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 54471420
5,6-Dimethyl-4,6-bis(methylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 70483330
4-(2-Sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol
CID 87414951
2-Methoxy-4-(1-methylsulfanylethyl)cyclohexa-2,4-dien-1-ol
CID 91006915
(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol
CID 118052443
5-(3-Methylsulfinylpropyl)cyclohexa-2,4-dien-1-ol
CID 123645413
1-Cyclohexa-1,3-dien-1-yl-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 123682573
3-(3-Ethenylsulfanylbut-3-en-2-ylidene)-2-ethylidenecyclopentan-1-ol
CID 123689040

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol (CID 142838400) is (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol is CS(C)(C)CC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is NVCLTNXZBSADKB-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18O2S/c1-13(2,3)7-8-5-4-6-9(11)10(8)12/h4-6,9-12H,7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 202.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[(trimethyl-λ4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 142838400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).