(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol

C8H12O3S — CID 11263934

IUPAC(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol
SMILESCCS(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O3S/c1-2-12(11)7-5-3-4-6(9)8(7)10/h3-6,8-10H,2H2,1H3/t6-,8-,12?/m0/s1
InChIKeyNFSIGHHJMBLTRQ-BUMCLCMVSA-N
MW188.25 g/mol
LogP-0.07
Rot. Bonds2

About (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol (PubChem CID 11263934) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol
PubChem CID11263934
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol
SMILESCCS(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O3S/c1-2-12(11)7-5-3-4-6(9)8(7)10/h3-6,8-10H,2H2,1H3/t6-,8-,12?/m0/s1
InChIKeyNFSIGHHJMBLTRQ-BUMCLCMVSA-N
XLogP-0.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-4-fluoro-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11148033
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-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
Propylidene-2,3-dihydroxy-1,4-bis(methyl sulfinyl)butane monohydrate
CID 129777797
(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
4-(3,4,4-Trihydroxycyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-3,5-diene-1,1,2-triol
CID 67820682
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
1-(1,6-Dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol
CID 150461636
4-(4-Hydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-ol
CID 153683515
1-(1,6-Dihydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,2-diol
CID 158137353

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol (CID 11263934) is (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol is CCS(=O)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is NFSIGHHJMBLTRQ-BUMCLCMVSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-12(11)7-5-3-4-6(9)8(7)10/h3-6,8-10H,2H2,1H3/t6-,8-,12?/m0/s1.
What are the key properties of (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 188.25 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11263934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).