6-phenylsulfanylhex-4-yne-1,2-diol

C12H14O2S — CID 70098018

IUPAC6-phenylsulfanylhex-4-yne-1,2-diol
SMILESOCC(O)CC#CCSc1ccccc1
InChIInChI=1S/C12H14O2S/c13-10-11(14)6-4-5-9-15-12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,6,9-10H2
InChIKeyDOPJUFZEXIYVAS-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.53
Rot. Bonds4

About 6-phenylsulfanylhex-4-yne-1,2-diol

6-phenylsulfanylhex-4-yne-1,2-diol (PubChem CID 70098018) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-phenylsulfanylhex-4-yne-1,2-diol.

Molecular Properties

Compound Name6-phenylsulfanylhex-4-yne-1,2-diol
PubChem CID70098018
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name6-phenylsulfanylhex-4-yne-1,2-diol
SMILESOCC(O)CC#CCSc1ccccc1
InChIInChI=1S/C12H14O2S/c13-10-11(14)6-4-5-9-15-12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,6,9-10H2
InChIKeyDOPJUFZEXIYVAS-UHFFFAOYSA-N
XLogP1.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
3-bis(phenylsulfanyl)arsanylpropane-1,2-diol
CID 10926698
4-(3-phenylprop-2-ynylsulfanyl)phenol
CID 62340052
hex-4-yne-1,2,6-triol
CID 85377335
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
(2R,4R)-4-phenylbutane-1,2,4-triol
CID 14940547
(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol
CID 10868723
1-phenyloct-4-yn-2-ol
CID 134857375
(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol
CID 10977115
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
5-phenylpentane-1,2,5-triol
CID 82849671

Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanylhex-4-yne-1,2-diol?
The IUPAC name of 6-phenylsulfanylhex-4-yne-1,2-diol (CID 70098018) is 6-phenylsulfanylhex-4-yne-1,2-diol.
What is the SMILES notation for 6-phenylsulfanylhex-4-yne-1,2-diol?
The canonical SMILES for 6-phenylsulfanylhex-4-yne-1,2-diol is OCC(O)CC#CCSc1ccccc1.
What is the InChIKey of 6-phenylsulfanylhex-4-yne-1,2-diol?
The InChIKey is DOPJUFZEXIYVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-10-11(14)6-4-5-9-15-12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,6,9-10H2.
What are the key properties of 6-phenylsulfanylhex-4-yne-1,2-diol?
6-phenylsulfanylhex-4-yne-1,2-diol has a molecular weight of 222.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanylhex-4-yne-1,2-diol is sourced from PubChem (CID 70098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).