1-(2-methylsulfanylphenyl)heptan-1-ol

C14H22OS — CID 115783455

IUPAC1-(2-methylsulfanylphenyl)heptan-1-ol
SMILESCCCCCCC(O)c1ccccc1SC
InChIInChI=1S/C14H22OS/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h7-9,11,13,15H,3-6,10H2,1-2H3
InChIKeyYLQHPISVHHMPIA-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.41
Rot. Bonds7

About 1-(2-methylsulfanylphenyl)heptan-1-ol

1-(2-methylsulfanylphenyl)heptan-1-ol (PubChem CID 115783455) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)heptan-1-ol.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)heptan-1-ol
PubChem CID115783455
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name1-(2-methylsulfanylphenyl)heptan-1-ol
SMILESCCCCCCC(O)c1ccccc1SC
InChIInChI=1S/C14H22OS/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h7-9,11,13,15H,3-6,10H2,1-2H3
InChIKeyYLQHPISVHHMPIA-UHFFFAOYSA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
CID 114981298
4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol
CID 115808769
1-(2-chlorophenyl)hexan-1-ol
CID 62606389
1-(2-fluoro-3-methylphenyl)undecan-1-ol
CID 115789168
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
(1R)-1-phenyloctan-1-ol
CID 12794259
1-(2-chloro-3-fluorophenyl)hexan-1-ol
CID 115784419
1-(4-methylnaphthalen-1-yl)heptan-1-ol
CID 114753428
2-pentadecan-6-ylphenol
CID 66865451
3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115803243

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)heptan-1-ol?
The IUPAC name of 1-(2-methylsulfanylphenyl)heptan-1-ol (CID 115783455) is 1-(2-methylsulfanylphenyl)heptan-1-ol.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)heptan-1-ol?
The canonical SMILES for 1-(2-methylsulfanylphenyl)heptan-1-ol is CCCCCCC(O)c1ccccc1SC.
What is the InChIKey of 1-(2-methylsulfanylphenyl)heptan-1-ol?
The InChIKey is YLQHPISVHHMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h7-9,11,13,15H,3-6,10H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylphenyl)heptan-1-ol?
1-(2-methylsulfanylphenyl)heptan-1-ol has a molecular weight of 238.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)heptan-1-ol is sourced from PubChem (CID 115783455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).