3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile

C10H18N2S — CID 107455000

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile
SMILESCC1(C)CCN(CCC#N)CCS1
InChIInChI=1S/C10H18N2S/c1-10(2)4-7-12(6-3-5-11)8-9-13-10/h3-4,6-9H2,1-2H3
InChIKeyVBSARAOVTFCWRY-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.12
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile

3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile (PubChem CID 107455000) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile
PubChem CID107455000
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile
SMILESCC1(C)CCN(CCC#N)CCS1
InChIInChI=1S/C10H18N2S/c1-10(2)4-7-12(6-3-5-11)8-9-13-10/h3-4,6-9H2,1-2H3
InChIKeyVBSARAOVTFCWRY-UHFFFAOYSA-N
XLogP2.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile (CID 107455000) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile is CC1(C)CCN(CCC#N)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile?
The InChIKey is VBSARAOVTFCWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-10(2)4-7-12(6-3-5-11)8-9-13-10/h3-4,6-9H2,1-2H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanenitrile is sourced from PubChem (CID 107455000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).