(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol

C13H18OS — CID 101089327

IUPAC(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol
SMILESC=C(C)[C@H](O)[C@H](C)CSc1ccccc1
InChIInChI=1S/C13H18OS/c1-10(2)13(14)11(3)9-15-12-7-5-4-6-8-12/h4-8,11,13-14H,1,9H2,2-3H3/t11-,13+/m1/s1
InChIKeyJUOUQJJWIOENCZ-YPMHNXCESA-N
MW222.35 g/mol
LogP3.35
Rot. Bonds5

About (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol

(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol (PubChem CID 101089327) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol.

Molecular Properties

Compound Name(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol
PubChem CID101089327
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol
SMILESC=C(C)[C@H](O)[C@H](C)CSc1ccccc1
InChIInChI=1S/C13H18OS/c1-10(2)13(14)11(3)9-15-12-7-5-4-6-8-12/h4-8,11,13-14H,1,9H2,2-3H3/t11-,13+/m1/s1
InChIKeyJUOUQJJWIOENCZ-YPMHNXCESA-N
XLogP3.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine
CID 79177509
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
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CID 60981441
(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal
CID 22841174
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
1-phenylsulfanylbutan-2-amine
CID 24973194
1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
CID 90842092
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanol
CID 65142018
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol?
The IUPAC name of (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol (CID 101089327) is (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol.
What is the SMILES notation for (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol?
The canonical SMILES for (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol is C=C(C)[C@H](O)[C@H](C)CSc1ccccc1.
What is the InChIKey of (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol?
The InChIKey is JUOUQJJWIOENCZ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18OS/c1-10(2)13(14)11(3)9-15-12-7-5-4-6-8-12/h4-8,11,13-14H,1,9H2,2-3H3/t11-,13+/m1/s1.
What are the key properties of (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol?
(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol has a molecular weight of 222.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol is sourced from PubChem (CID 101089327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).