2-methyl-6-phenylsulfanylhexan-3-ol

C13H20OS — CID 79228840

IUPAC2-methyl-6-phenylsulfanylhexan-3-ol
SMILESCC(C)C(O)CCCSc1ccccc1
InChIInChI=1S/C13H20OS/c1-11(2)13(14)9-6-10-15-12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3
InChIKeyBFYIVFFGLKNMPF-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.58
Rot. Bonds6

About 2-methyl-6-phenylsulfanylhexan-3-ol

2-methyl-6-phenylsulfanylhexan-3-ol (PubChem CID 79228840) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-methyl-6-phenylsulfanylhexan-3-ol.

Molecular Properties

Compound Name2-methyl-6-phenylsulfanylhexan-3-ol
PubChem CID79228840
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-methyl-6-phenylsulfanylhexan-3-ol
SMILESCC(C)C(O)CCCSc1ccccc1
InChIInChI=1S/C13H20OS/c1-11(2)13(14)9-6-10-15-12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3
InChIKeyBFYIVFFGLKNMPF-UHFFFAOYSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.58
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

4-methyl-3-(2-phenylsulfanylethyl)pentan-2-ol
CID 79228749
2-methyl-5-phenylsulfanylpentanal
CID 79224004
4-bromohexylsulfanylbenzene
CID 79228576
2-methyl-7-phenylheptan-3-ol
CID 10976646
(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
CID 11108307
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
1-phenylmethoxy-6-phenylsulfanylhexan-2-ol
CID 151451613
N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
CID 79223913
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
4-methyl-2-(2-phenylsulfanylethyl)pentan-1-ol
CID 79223402
1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol
CID 102400415
nickel;octylsulfanylbenzene
CID 157277722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenylsulfanylhexan-3-ol?
The IUPAC name of 2-methyl-6-phenylsulfanylhexan-3-ol (CID 79228840) is 2-methyl-6-phenylsulfanylhexan-3-ol.
What is the SMILES notation for 2-methyl-6-phenylsulfanylhexan-3-ol?
The canonical SMILES for 2-methyl-6-phenylsulfanylhexan-3-ol is CC(C)C(O)CCCSc1ccccc1.
What is the InChIKey of 2-methyl-6-phenylsulfanylhexan-3-ol?
The InChIKey is BFYIVFFGLKNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-11(2)13(14)9-6-10-15-12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3.
What are the key properties of 2-methyl-6-phenylsulfanylhexan-3-ol?
2-methyl-6-phenylsulfanylhexan-3-ol has a molecular weight of 224.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenylsulfanylhexan-3-ol is sourced from PubChem (CID 79228840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).