(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol

C10H16O2S — CID 10987274

IUPAC(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCCCSCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O2S/c1-2-6-13-7-8-4-3-5-9(11)10(8)12/h3-5,9-12H,2,6-7H2,1H3/t9-,10+/m0/s1
InChIKeyJAWJFZZXUIIQBC-VHSXEESVSA-N
MW200.30 g/mol
LogP1.35
Rot. Bonds4

About (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 10987274) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID10987274
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCCCSCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O2S/c1-2-6-13-7-8-4-3-5-9(11)10(8)12/h3-5,9-12H,2,6-7H2,1H3/t9-,10+/m0/s1
InChIKeyJAWJFZZXUIIQBC-VHSXEESVSA-N
XLogP1.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-3-(1'S,2'S-1'-oxo-1',3'-dithian-2'-yl)cyclohexa-3,5-diene-1,2-diol
CID 10944727
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
1,6,7,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 20232264
6-(6-Hydroxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)sulfanyl-2,6-dimethylcyclohexa-2,4-dien-1-ol
CID 20434184
4a,6,10,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 54471420
(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
CID 58205897
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol (CID 10987274) is (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol is CCCSCC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is JAWJFZZXUIIQBC-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16O2S/c1-2-6-13-7-8-4-3-5-9(11)10(8)12/h3-5,9-12H,2,6-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 200.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 10987274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).