5-phenylsulfanyloct-6-yn-3-ol

C14H18OS — CID 10776077

IUPAC5-phenylsulfanyloct-6-yn-3-ol
SMILESCC#CC(CC(O)CC)Sc1ccccc1
InChIInChI=1S/C14H18OS/c1-3-8-14(11-12(15)4-2)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,11H2,1-2H3
InChIKeyBCLVHEOTBNRAFB-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.33
Rot. Bonds5

About 5-phenylsulfanyloct-6-yn-3-ol

5-phenylsulfanyloct-6-yn-3-ol (PubChem CID 10776077) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 5-phenylsulfanyloct-6-yn-3-ol.

Molecular Properties

Compound Name5-phenylsulfanyloct-6-yn-3-ol
PubChem CID10776077
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name5-phenylsulfanyloct-6-yn-3-ol
SMILESCC#CC(CC(O)CC)Sc1ccccc1
InChIInChI=1S/C14H18OS/c1-3-8-14(11-12(15)4-2)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,11H2,1-2H3
InChIKeyBCLVHEOTBNRAFB-UHFFFAOYSA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
10-(Benzenesulfonyl)deca-2,8-diyn-1-ol
CID 10062817
2-(Phenylsulfanyl)cyclohexanol
CID 278135
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
9-(Benzenesulfonyl)nona-2,7-diyn-1-ol
CID 44326929
cis-(1R,2S)-2-phenylsulfanylcyclopentan-1-ol
CID 90662595
(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol
CID 163188840

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyloct-6-yn-3-ol?
The IUPAC name of 5-phenylsulfanyloct-6-yn-3-ol (CID 10776077) is 5-phenylsulfanyloct-6-yn-3-ol.
What is the SMILES notation for 5-phenylsulfanyloct-6-yn-3-ol?
The canonical SMILES for 5-phenylsulfanyloct-6-yn-3-ol is CC#CC(CC(O)CC)Sc1ccccc1.
What is the InChIKey of 5-phenylsulfanyloct-6-yn-3-ol?
The InChIKey is BCLVHEOTBNRAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-3-8-14(11-12(15)4-2)16-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,11H2,1-2H3.
What are the key properties of 5-phenylsulfanyloct-6-yn-3-ol?
5-phenylsulfanyloct-6-yn-3-ol has a molecular weight of 234.36 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 5-phenylsulfanyloct-6-yn-3-ol is sourced from PubChem (CID 10776077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).