(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol

C13H20O3S — CID 125483316

IUPAC(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol
SMILESCCCO[C@@H](CO)CSc1ccccc1OC
InChIInChI=1S/C13H20O3S/c1-3-8-16-11(9-14)10-17-13-7-5-4-6-12(13)15-2/h4-7,11,14H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyVNJINDAQXNZKIA-NSHDSACASA-N
MW256.37 g/mol
LogP2.57
Rot. Bonds8

About (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol

(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol (PubChem CID 125483316) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol
PubChem CID125483316
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol
SMILESCCCO[C@@H](CO)CSc1ccccc1OC
InChIInChI=1S/C13H20O3S/c1-3-8-16-11(9-14)10-17-13-7-5-4-6-12(13)15-2/h4-7,11,14H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyVNJINDAQXNZKIA-NSHDSACASA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
CID 10106471
1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
CID 58500338
N-ethyl-1-(2-methoxyphenyl)sulfanylbutan-2-amine
CID 64627121
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
1-(1-deuterio-1-protio(113C)ethyl)sulfanyl-2-methoxybenzene
CID 58500194
1-(2-methoxyphenyl)-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64627721
2-(ethylamino)-3-(2-methoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 64821923
1-(2-iodo-1-propoxyethyl)-2-methoxybenzene
CID 114772004
2-[(2-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 171481079
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
1-cyclopropyl-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64626316

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol?
The IUPAC name of (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol (CID 125483316) is (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol.
What is the SMILES notation for (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol?
The canonical SMILES for (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol is CCCO[C@@H](CO)CSc1ccccc1OC.
What is the InChIKey of (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol?
The InChIKey is VNJINDAQXNZKIA-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-8-16-11(9-14)10-17-13-7-5-4-6-12(13)15-2/h4-7,11,14H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol?
(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol is sourced from PubChem (CID 125483316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).