3-(phenylsulfanylmethyl)pentan-3-ol

C12H18OS — CID 115919348

IUPAC3-(phenylsulfanylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CSc1ccccc1
InChIInChI=1S/C12H18OS/c1-3-12(13,4-2)10-14-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyHWXOZXHCEUIIDC-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.33
Rot. Bonds5

About 3-(phenylsulfanylmethyl)pentan-3-ol

3-(phenylsulfanylmethyl)pentan-3-ol (PubChem CID 115919348) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)pentan-3-ol.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)pentan-3-ol
PubChem CID115919348
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3-(phenylsulfanylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CSc1ccccc1
InChIInChI=1S/C12H18OS/c1-3-12(13,4-2)10-14-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyHWXOZXHCEUIIDC-UHFFFAOYSA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
CID 64998586
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
CID 11076913
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
CID 114491477
3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497079
ethylsulfanylbenzene;dihydrochloride
CID 18353835
ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
CID 143258687
2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
CID 13403526
2-(4-methoxyphenyl)sulfanyl-1,1-diphenylethanol
CID 2767182
[2-methyl-3-phenylsulfanyl-2-(phenylsulfanylmethyl)propyl]-diphenylphosphane
CID 139171150

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)pentan-3-ol?
The IUPAC name of 3-(phenylsulfanylmethyl)pentan-3-ol (CID 115919348) is 3-(phenylsulfanylmethyl)pentan-3-ol.
What is the SMILES notation for 3-(phenylsulfanylmethyl)pentan-3-ol?
The canonical SMILES for 3-(phenylsulfanylmethyl)pentan-3-ol is CCC(O)(CC)CSc1ccccc1.
What is the InChIKey of 3-(phenylsulfanylmethyl)pentan-3-ol?
The InChIKey is HWXOZXHCEUIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-12(13,4-2)10-14-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 3-(phenylsulfanylmethyl)pentan-3-ol?
3-(phenylsulfanylmethyl)pentan-3-ol has a molecular weight of 210.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)pentan-3-ol is sourced from PubChem (CID 115919348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).