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

C10H16O3S — CID 11009363

IUPAC(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
SMILESCCC[S@](=O)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O3S/c1-2-6-14(13)7-8-4-3-5-9(11)10(8)12/h3-5,9-12H,2,6-7H2,1H3/t9-,10+,14-/m0/s1
InChIKeyPVQNZZWIQXJXJW-RBZYPMLTSA-N
MW216.30 g/mol
LogP0.36
Rot. Bonds4

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

(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 11009363) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID11009363
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
SMILESCCC[S@](=O)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O3S/c1-2-6-14(13)7-8-4-3-5-9(11)10(8)12/h3-5,9-12H,2,6-7H2,1H3/t9-,10+,14-/m0/s1
InChIKeyPVQNZZWIQXJXJW-RBZYPMLTSA-N
XLogP0.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
(2E)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 11119634
3-Methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 15188592
1-(2-Hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol
CID 22632087
5-(3-Methylsulfinylpropyl)cyclohexa-2,4-dien-1-ol
CID 123645413
6-(4-Hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 138723781
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane
CID 144565321
1-(1,6-Dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol
CID 150461636

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol (CID 11009363) is (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol is CCC[S@](=O)CC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is PVQNZZWIQXJXJW-RBZYPMLTSA-N. The full InChI is InChI=1S/C10H16O3S/c1-2-6-14(13)7-8-4-3-5-9(11)10(8)12/h3-5,9-12H,2,6-7H2,1H3/t9-,10+,14-/m0/s1.
What are the key properties of (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 216.30 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11009363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).