(E)-4-phenylsulfanylhex-4-en-3-ol

C12H16OS — CID 10035975

IUPAC(E)-4-phenylsulfanylhex-4-en-3-ol
SMILESC/C=C(/Sc1ccccc1)C(O)CC
InChIInChI=1S/C12H16OS/c1-3-11(13)12(4-2)14-10-8-6-5-7-9-10/h4-9,11,13H,3H2,1-2H3/b12-4+
InChIKeyJNLXYLVTJOTIDU-UUILKARUSA-N
MW208.33 g/mol
LogP3.45
Rot. Bonds4

About (E)-4-phenylsulfanylhex-4-en-3-ol

(E)-4-phenylsulfanylhex-4-en-3-ol (PubChem CID 10035975) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is (E)-4-phenylsulfanylhex-4-en-3-ol.

Molecular Properties

Compound Name(E)-4-phenylsulfanylhex-4-en-3-ol
PubChem CID10035975
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name(E)-4-phenylsulfanylhex-4-en-3-ol
SMILESC/C=C(/Sc1ccccc1)C(O)CC
InChIInChI=1S/C12H16OS/c1-3-11(13)12(4-2)14-10-8-6-5-7-9-10/h4-9,11,13H,3H2,1-2H3/b12-4+
InChIKeyJNLXYLVTJOTIDU-UUILKARUSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Phenylthio)ethanol
CID 69685
1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
2-(Phenylsulfanyl)cyclohexanol
CID 278135
5-Phenylsulfanylpentan-1-ol
CID 346015
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
1-(Phenylsulfanyl)-2-octanol
CID 11276474
2-Methyl-3-phenylthiopropanol
CID 12573588

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenylsulfanylhex-4-en-3-ol?
The IUPAC name of (E)-4-phenylsulfanylhex-4-en-3-ol (CID 10035975) is (E)-4-phenylsulfanylhex-4-en-3-ol.
What is the SMILES notation for (E)-4-phenylsulfanylhex-4-en-3-ol?
The canonical SMILES for (E)-4-phenylsulfanylhex-4-en-3-ol is C/C=C(/Sc1ccccc1)C(O)CC.
What is the InChIKey of (E)-4-phenylsulfanylhex-4-en-3-ol?
The InChIKey is JNLXYLVTJOTIDU-UUILKARUSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-11(13)12(4-2)14-10-8-6-5-7-9-10/h4-9,11,13H,3H2,1-2H3/b12-4+.
What are the key properties of (E)-4-phenylsulfanylhex-4-en-3-ol?
(E)-4-phenylsulfanylhex-4-en-3-ol has a molecular weight of 208.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenylsulfanylhex-4-en-3-ol is sourced from PubChem (CID 10035975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).