4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile

C14H17BrN2S — CID 107454974

IUPAC4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
SMILESCC1(C)CCN(c2cc(Br)ccc2C#N)CCS1
InChIInChI=1S/C14H17BrN2S/c1-14(2)5-6-17(7-8-18-14)13-9-12(15)4-3-11(13)10-16/h3-4,9H,5-8H2,1-2H3
InChIKeyYEVXDOUJUGDUDQ-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.04
Rot. Bonds1

About 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile

4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile (PubChem CID 107454974) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
PubChem CID107454974
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
SMILESCC1(C)CCN(c2cc(Br)ccc2C#N)CCS1
InChIInChI=1S/C14H17BrN2S/c1-14(2)5-6-17(7-8-18-14)13-9-12(15)4-3-11(13)10-16/h3-4,9H,5-8H2,1-2H3
InChIKeyYEVXDOUJUGDUDQ-UHFFFAOYSA-N
XLogP4.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile (CID 107454974) is 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile is CC1(C)CCN(c2cc(Br)ccc2C#N)CCS1.
What is the InChIKey of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is YEVXDOUJUGDUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-14(2)5-6-17(7-8-18-14)13-9-12(15)4-3-11(13)10-16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 325.28 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 107454974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).