2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol

C12H11BrOS — CID 10493218

IUPAC2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol
SMILESC=C(Br)C(O)C#CCSc1ccccc1
InChIInChI=1S/C12H11BrOS/c1-10(13)12(14)8-5-9-15-11-6-3-2-4-7-11/h2-4,6-7,12,14H,1,9H2
InChIKeyPSMKQZQZNINICQ-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.05
Rot. Bonds3

About 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol

2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol (PubChem CID 10493218) has the molecular formula C12H11BrOS and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol.

Molecular Properties

Compound Name2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol
PubChem CID10493218
Molecular FormulaC12H11BrOS
Molecular Weight283.19 g/mol
Exact Mass281.97
IUPAC Name2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol
SMILESC=C(Br)C(O)C#CCSc1ccccc1
InChIInChI=1S/C12H11BrOS/c1-10(13)12(14)8-5-9-15-11-6-3-2-4-7-11/h2-4,6-7,12,14H,1,9H2
InChIKeyPSMKQZQZNINICQ-UHFFFAOYSA-N
XLogP3.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.05
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

1-(Phenylthio)-2-propanol
CID 99788
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
1-Fluoro-3-phenylsulfanylpropan-2-ol
CID 13791134
(s)-3-Phenylthio-2-propanol
CID 10855897
(2S,3S)-3-phenylsulfanylbutan-2-ol
CID 15505655
2-Butanol, 1-(phenylthio)-, (R)-
CID 22216311
(2E)-4-(Phenylsulfanyl)but-2-en-1-ol
CID 5882534
1-Phenylsulfanylpent-1-yn-3-ol
CID 10330220
(s)-(+)-4-(Phenylthio)-2-butanol
CID 10397449
(r)-(-)-4-(Phenylthio)-2-butanol
CID 11137767
4-(Phenylsulfanyl)but-2-yn-1-ol
CID 13696344

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol?
The IUPAC name of 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol (CID 10493218) is 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol.
What is the SMILES notation for 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol?
The canonical SMILES for 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol is C=C(Br)C(O)C#CCSc1ccccc1.
What is the InChIKey of 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol?
The InChIKey is PSMKQZQZNINICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrOS/c1-10(13)12(14)8-5-9-15-11-6-3-2-4-7-11/h2-4,6-7,12,14H,1,9H2.
What are the key properties of 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol?
2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol has a molecular weight of 283.19 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-phenylsulfanylhex-1-en-4-yn-3-ol is sourced from PubChem (CID 10493218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).