6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one

C14H20O2S — CID 10682258

IUPAC6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
SMILESCC(C)C(=O)CCC(O)CSc1ccccc1
InChIInChI=1S/C14H20O2S/c1-11(2)14(16)9-8-12(15)10-17-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3
InChIKeyRXBHRYOHZMIQIV-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.14
Rot. Bonds7

About 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one

6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one (PubChem CID 10682258) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one.

Molecular Properties

Compound Name6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
PubChem CID10682258
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
SMILESCC(C)C(=O)CCC(O)CSc1ccccc1
InChIInChI=1S/C14H20O2S/c1-11(2)14(16)9-8-12(15)10-17-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3
InChIKeyRXBHRYOHZMIQIV-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
1-phenylsulfanylundecan-2-ol
CID 65142065
3-hydroxy-4-phenylsulfanylbutanoate
CID 22646094
5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol
CID 65142111
2-methyl-6-phenyloctan-3-one
CID 157318832
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
4-bromo-5-phenylsulfanylpentanoic acid
CID 86161671
1-(2-methoxyphenyl)-3-phenylsulfanylpropan-2-ol
CID 65142108
2-methyl-N-[(2-methylphenyl)methyl]-3-phenylsulfanylpropanamide
CID 86933457
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one?
The IUPAC name of 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one (CID 10682258) is 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one.
What is the SMILES notation for 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one?
The canonical SMILES for 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one is CC(C)C(=O)CCC(O)CSc1ccccc1.
What is the InChIKey of 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one?
The InChIKey is RXBHRYOHZMIQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11(2)14(16)9-8-12(15)10-17-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3.
What are the key properties of 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one?
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one has a molecular weight of 252.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one is sourced from PubChem (CID 10682258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).