2-[(2-bromophenyl)sulfanylmethyl]butanenitrile

C11H12BrNS — CID 139616171

IUPAC2-[(2-bromophenyl)sulfanylmethyl]butanenitrile
SMILESCCC(C#N)CSc1ccccc1Br
InChIInChI=1S/C11H12BrNS/c1-2-9(7-13)8-14-11-6-4-3-5-10(11)12/h3-6,9H,2,8H2,1H3
InChIKeyDDHNDSMSXXCMLR-UHFFFAOYSA-N
MW270.19 g/mol
LogP4.09
Rot. Bonds4

About 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile

2-[(2-bromophenyl)sulfanylmethyl]butanenitrile (PubChem CID 139616171) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]butanenitrile
PubChem CID139616171
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]butanenitrile
SMILESCCC(C#N)CSc1ccccc1Br
InChIInChI=1S/C11H12BrNS/c1-2-9(7-13)8-14-11-6-4-3-5-10(11)12/h3-6,9H,2,8H2,1H3
InChIKeyDDHNDSMSXXCMLR-UHFFFAOYSA-N
XLogP4.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10955337
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CID 3839683
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CID 12521241
CID 12521241
CID 13082725
CID 13082725
CID 14090121
CID 14090121
CID 90384326
CID 90384326
CID 135226914
CID 135226914
CID 172783261
CID 172783261
CID 17952293
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CID 12521243
CID 12521243

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile (CID 139616171) is 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile is CCC(C#N)CSc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile?
The InChIKey is DDHNDSMSXXCMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c1-2-9(7-13)8-14-11-6-4-3-5-10(11)12/h3-6,9H,2,8H2,1H3.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile?
2-[(2-bromophenyl)sulfanylmethyl]butanenitrile has a molecular weight of 270.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]butanenitrile is sourced from PubChem (CID 139616171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).