5-bromo-1-phenylhex-5-ene-3-thiolate

C12H14BrS- — CID 135039545

IUPAC5-bromo-1-phenylhex-5-ene-3-thiolate
SMILESC=C(Br)CC([S-])CCc1ccccc1
InChIInChI=1S/C12H15BrS/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,1,7-9H2/p-1
InChIKeyWANLRBUCLJKSKW-UHFFFAOYSA-M
MW270.22 g/mol
LogP3.83
Rot. Bonds5

About 5-bromo-1-phenylhex-5-ene-3-thiolate

5-bromo-1-phenylhex-5-ene-3-thiolate (PubChem CID 135039545) has the molecular formula C12H14BrS- and a molecular weight of 270.22 g/mol. Its IUPAC name is 5-bromo-1-phenylhex-5-ene-3-thiolate.

Molecular Properties

Compound Name5-bromo-1-phenylhex-5-ene-3-thiolate
PubChem CID135039545
Molecular FormulaC12H14BrS-
Molecular Weight270.22 g/mol
Exact Mass269.00
IUPAC Name5-bromo-1-phenylhex-5-ene-3-thiolate
SMILESC=C(Br)CC([S-])CCc1ccccc1
InChIInChI=1S/C12H15BrS/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,1,7-9H2/p-1
InChIKeyWANLRBUCLJKSKW-UHFFFAOYSA-M
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
5-(chloromethyl)-1-phenylhex-5-en-3-ol
CID 15313184
1-phenyl-5-(trifluoromethyl)hex-5-en-3-ol
CID 101388257
ethene;3-methylbutylbenzene
CID 145421013
[(3S)-3-bromo-3-fluoropropyl]benzene
CID 129394816
(3-ethyl-4-methylpent-4-enyl)benzene
CID 123220776
3-iodo-5-phenylpentan-1-ol
CID 72737270
S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate
CID 101491815
2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine
CID 60905254
trimethyl(2-phenylethyl)phosphanium
CID 10777798
6-chloro-8-iodo-1-phenylnon-8-en-3-one
CID 122389524

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-phenylhex-5-ene-3-thiolate?
The IUPAC name of 5-bromo-1-phenylhex-5-ene-3-thiolate (CID 135039545) is 5-bromo-1-phenylhex-5-ene-3-thiolate.
What is the SMILES notation for 5-bromo-1-phenylhex-5-ene-3-thiolate?
The canonical SMILES for 5-bromo-1-phenylhex-5-ene-3-thiolate is C=C(Br)CC([S-])CCc1ccccc1.
What is the InChIKey of 5-bromo-1-phenylhex-5-ene-3-thiolate?
The InChIKey is WANLRBUCLJKSKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15BrS/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,1,7-9H2/p-1.
What are the key properties of 5-bromo-1-phenylhex-5-ene-3-thiolate?
5-bromo-1-phenylhex-5-ene-3-thiolate has a molecular weight of 270.22 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-phenylhex-5-ene-3-thiolate is sourced from PubChem (CID 135039545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).