(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol

C18H19BrOS — CID 142477288

IUPAC(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol
SMILESCC#CC.CS.O=C(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrO.C4H6.CH4S/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;1-3-4-2;1-2/h1-9H;1-2H3;2H,1H3
InChIKeyNHEPRIBESGKFCW-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.26
Rot. Bonds2

About (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol

(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol (PubChem CID 142477288) has the molecular formula C18H19BrOS and a molecular weight of 363.32 g/mol. Its IUPAC name is (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol.

Molecular Properties

Compound Name(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol
PubChem CID142477288
Molecular FormulaC18H19BrOS
Molecular Weight363.32 g/mol
Exact Mass362.03
IUPAC Name(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol
SMILESCC#CC.CS.O=C(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrO.C4H6.CH4S/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;1-3-4-2;1-2/h1-9H;1-2H3;2H,1H3
InChIKeyNHEPRIBESGKFCW-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
bis(diphenylmethanone);dihydrochloride
CID 69107757
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;gold
CID 174931146
benzene;1-(4-bromophenyl)ethanone
CID 174710467
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(4-aminophenyl)-phenylmethanone
CID 14346
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol?
The IUPAC name of (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol (CID 142477288) is (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol.
What is the SMILES notation for (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol?
The canonical SMILES for (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol is CC#CC.CS.O=C(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol?
The InChIKey is NHEPRIBESGKFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO.C4H6.CH4S/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;1-3-4-2;1-2/h1-9H;1-2H3;2H,1H3.
What are the key properties of (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol?
(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol has a molecular weight of 363.32 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol is sourced from PubChem (CID 142477288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).