(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile

C11H10BrNS — CID 163641320

IUPAC(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile
SMILESCC(S)/C=C(\C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNS/c1-8(14)6-10(7-13)9-2-4-11(12)5-3-9/h2-6,8,14H,1H3/b10-6+
InChIKeyIEMLJEYQULYMCG-UXBLZVDNSA-N
MW268.18 g/mol
LogP3.67
Rot. Bonds2

About (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile

(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile (PubChem CID 163641320) has the molecular formula C11H10BrNS and a molecular weight of 268.18 g/mol. Its IUPAC name is (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile
PubChem CID163641320
Molecular FormulaC11H10BrNS
Molecular Weight268.18 g/mol
Exact Mass266.97
IUPAC Name(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile
SMILESCC(S)/C=C(\C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNS/c1-8(14)6-10(7-13)9-2-4-11(12)5-3-9/h2-6,8,14H,1H3/b10-6+
InChIKeyIEMLJEYQULYMCG-UXBLZVDNSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
CID 58719896
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
CID 59742620
(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
CID 82081213
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile?
The IUPAC name of (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile (CID 163641320) is (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile?
The canonical SMILES for (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile is CC(S)/C=C(\C#N)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile?
The InChIKey is IEMLJEYQULYMCG-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H10BrNS/c1-8(14)6-10(7-13)9-2-4-11(12)5-3-9/h2-6,8,14H,1H3/b10-6+.
What are the key properties of (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile?
(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile has a molecular weight of 268.18 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile is sourced from PubChem (CID 163641320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).