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

C16H26OS — CID 114981298

IUPAC3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
SMILESCCCCC(CC)CC(O)c1ccccc1SC
InChIInChI=1S/C16H26OS/c1-4-6-9-13(5-2)12-15(17)14-10-7-8-11-16(14)18-3/h7-8,10-11,13,15,17H,4-6,9,12H2,1-3H3
InChIKeyDQTHXAVVIPJLRD-UHFFFAOYSA-N
MW266.45 g/mol
LogP5.05
Rot. Bonds8

About 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol

3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol (PubChem CID 114981298) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol.

Molecular Properties

Compound Name3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
PubChem CID114981298
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
SMILESCCCCC(CC)CC(O)c1ccccc1SC
InChIInChI=1S/C16H26OS/c1-4-6-9-13(5-2)12-15(17)14-10-7-8-11-16(14)18-3/h7-8,10-11,13,15,17H,4-6,9,12H2,1-3H3
InChIKeyDQTHXAVVIPJLRD-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-1-(2-methylphenyl)heptan-1-ol
CID 63411121
1-(2-methylsulfanylphenyl)heptan-1-ol
CID 115783455
1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
CID 114981334
3-ethyl-1-quinoxalin-5-ylheptan-1-ol
CID 105080613
4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol
CID 115808769
3-ethyl-1-(2-fluorophenyl)pentan-1-ol
CID 82919842
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
5-ethyl-3-phenylnonan-1-ol
CID 145204155
3-ethyl-1-(3-methoxy-4-pyridinyl)heptan-1-ol
CID 105066192
[1-(2-bromophenyl)-3-ethylheptyl]hydrazine
CID 105208587
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
CID 63894731
3-ethyl-1-(3-ethyl-2-pyridinyl)heptan-1-ol
CID 82729718

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol?
The IUPAC name of 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol (CID 114981298) is 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol.
What is the SMILES notation for 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol?
The canonical SMILES for 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol is CCCCC(CC)CC(O)c1ccccc1SC.
What is the InChIKey of 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol?
The InChIKey is DQTHXAVVIPJLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-4-6-9-13(5-2)12-15(17)14-10-7-8-11-16(14)18-3/h7-8,10-11,13,15,17H,4-6,9,12H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol?
3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol has a molecular weight of 266.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol is sourced from PubChem (CID 114981298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).