(Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol

C10H11BrOS — CID 11253933

IUPAC(Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol
SMILESCC(O)/C(Br)=C/Sc1ccccc1
InChIInChI=1S/C10H11BrOS/c1-8(12)10(11)7-13-9-5-3-2-4-6-9/h2-8,12H,1H3/b10-7-
InChIKeyVSPDQOKFAGEZRK-YFHOEESVSA-N
MW259.17 g/mol
LogP3.40
Rot. Bonds3

About (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol

(Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol (PubChem CID 11253933) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name(Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol
PubChem CID11253933
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name(Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol
SMILESCC(O)/C(Br)=C/Sc1ccccc1
InChIInChI=1S/C10H11BrOS/c1-8(12)10(11)7-13-9-5-3-2-4-6-9/h2-8,12H,1H3/b10-7-
InChIKeyVSPDQOKFAGEZRK-YFHOEESVSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.40
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
2-((4-Bromophenyl)thio)ethanol
CID 203586
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
1-(Phenylsulfinyl)propan-2-ol
CID 12619450
2-(Phenylsulfanyl)propan-1-ol
CID 15563453
ST51041982
CID 2757168
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169
(Z)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-ol
CID 13492170
1-Fluoro-3-phenylsulfanylpropan-2-ol
CID 13791134

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol?
The IUPAC name of (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol (CID 11253933) is (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol.
What is the SMILES notation for (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol?
The canonical SMILES for (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol is CC(O)/C(Br)=C/Sc1ccccc1.
What is the InChIKey of (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol?
The InChIKey is VSPDQOKFAGEZRK-YFHOEESVSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-8(12)10(11)7-13-9-5-3-2-4-6-9/h2-8,12H,1H3/b10-7-.
What are the key properties of (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol?
(Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol has a molecular weight of 259.17 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-4-phenylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 11253933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).