1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol

C13H20O2S — CID 79566648

IUPAC1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
SMILESCCCOCC(O)CSc1cccc(C)c1
InChIInChI=1S/C13H20O2S/c1-3-7-15-9-12(14)10-16-13-6-4-5-11(2)8-13/h4-6,8,12,14H,3,7,9-10H2,1-2H3
InChIKeyBRCIQJQGLSMDNX-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.87
Rot. Bonds7

About 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol

1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol (PubChem CID 79566648) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
PubChem CID79566648
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
SMILESCCCOCC(O)CSc1cccc(C)c1
InChIInChI=1S/C13H20O2S/c1-3-7-15-9-12(14)10-16-13-6-4-5-11(2)8-13/h4-6,8,12,14H,3,7,9-10H2,1-2H3
InChIKeyBRCIQJQGLSMDNX-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-amine
CID 79575255
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
CID 114200730
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143
1-(3-methylphenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 61243797
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol
CID 64660519

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol?
The IUPAC name of 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol (CID 79566648) is 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol.
What is the SMILES notation for 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol?
The canonical SMILES for 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol is CCCOCC(O)CSc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol?
The InChIKey is BRCIQJQGLSMDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-7-15-9-12(14)10-16-13-6-4-5-11(2)8-13/h4-6,8,12,14H,3,7,9-10H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol?
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol has a molecular weight of 240.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol is sourced from PubChem (CID 79566648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).