(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol

C13H18O2S — CID 101075459

IUPAC(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
SMILESCc1ccc(S(=O)/C=C/[C@@H](O)C(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-10(2)13(14)8-9-16(15)12-6-4-11(3)5-7-12/h4-10,13-14H,1-3H3/b9-8+/t13-,16?/m1/s1
InChIKeyQNSHCPKNHNGESV-UONXBYFISA-N
MW238.35 g/mol
LogP2.63
Rot. Bonds4

About (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol

(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol (PubChem CID 101075459) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
PubChem CID101075459
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
SMILESCc1ccc(S(=O)/C=C/[C@@H](O)C(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-10(2)13(14)8-9-16(15)12-6-4-11(3)5-7-12/h4-10,13-14H,1-3H3/b9-8+/t13-,16?/m1/s1
InChIKeyQNSHCPKNHNGESV-UONXBYFISA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene
CID 102091369
(Z)-3,3-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]prop-1-en-2-amine
CID 10585609
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol
CID 23245902
dimethyl-[(E)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]-phenylsilane
CID 138974586
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551

Frequently Asked Questions

What is the IUPAC name of (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol?
The IUPAC name of (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol (CID 101075459) is (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol.
What is the SMILES notation for (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol?
The canonical SMILES for (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol is Cc1ccc(S(=O)/C=C/[C@@H](O)C(C)C)cc1.
What is the InChIKey of (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol?
The InChIKey is QNSHCPKNHNGESV-UONXBYFISA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)13(14)8-9-16(15)12-6-4-11(3)5-7-12/h4-10,13-14H,1-3H3/b9-8+/t13-,16?/m1/s1.
What are the key properties of (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol?
(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol has a molecular weight of 238.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol is sourced from PubChem (CID 101075459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).