5-methyl-5-phenylsulfanylhex-1-en-3-ol

C13H18OS — CID 11368054

IUPAC5-methyl-5-phenylsulfanylhex-1-en-3-ol
SMILESC=CC(O)CC(C)(C)Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-4-11(14)10-13(2,3)15-12-8-6-5-7-9-12/h4-9,11,14H,1,10H2,2-3H3
InChIKeyDEXLIRNWBVAMRW-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.49
Rot. Bonds5

About 5-methyl-5-phenylsulfanylhex-1-en-3-ol

5-methyl-5-phenylsulfanylhex-1-en-3-ol (PubChem CID 11368054) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 5-methyl-5-phenylsulfanylhex-1-en-3-ol.

Molecular Properties

Compound Name5-methyl-5-phenylsulfanylhex-1-en-3-ol
PubChem CID11368054
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name5-methyl-5-phenylsulfanylhex-1-en-3-ol
SMILESC=CC(O)CC(C)(C)Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-4-11(14)10-13(2,3)15-12-8-6-5-7-9-12/h4-9,11,14H,1,10H2,2-3H3
InChIKeyDEXLIRNWBVAMRW-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
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
2-(Phenylsulfanyl)propan-1-ol
CID 15563453
2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169
(Z)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-ol
CID 13492170

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenylsulfanylhex-1-en-3-ol?
The IUPAC name of 5-methyl-5-phenylsulfanylhex-1-en-3-ol (CID 11368054) is 5-methyl-5-phenylsulfanylhex-1-en-3-ol.
What is the SMILES notation for 5-methyl-5-phenylsulfanylhex-1-en-3-ol?
The canonical SMILES for 5-methyl-5-phenylsulfanylhex-1-en-3-ol is C=CC(O)CC(C)(C)Sc1ccccc1.
What is the InChIKey of 5-methyl-5-phenylsulfanylhex-1-en-3-ol?
The InChIKey is DEXLIRNWBVAMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-4-11(14)10-13(2,3)15-12-8-6-5-7-9-12/h4-9,11,14H,1,10H2,2-3H3.
What are the key properties of 5-methyl-5-phenylsulfanylhex-1-en-3-ol?
5-methyl-5-phenylsulfanylhex-1-en-3-ol has a molecular weight of 222.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenylsulfanylhex-1-en-3-ol is sourced from PubChem (CID 11368054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).