2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile

C17H30N2S — CID 107454997

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CCSC(C)(C)CC2)C1
InChIInChI=1S/C17H30N2S/c1-4-5-14-6-7-15(13-18)16(12-14)19-9-8-17(2,3)20-11-10-19/h14-16H,4-12H2,1-3H3
InChIKeyHKDLMEPVWZNFMB-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.31
Rot. Bonds3

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 107454997) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
PubChem CID107454997
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CCSC(C)(C)CC2)C1
InChIInChI=1S/C17H30N2S/c1-4-5-14-6-7-15(13-18)16(12-14)19-9-8-17(2,3)20-11-10-19/h14-16H,4-12H2,1-3H3
InChIKeyHKDLMEPVWZNFMB-UHFFFAOYSA-N
XLogP4.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile (CID 107454997) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(N2CCSC(C)(C)CC2)C1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is HKDLMEPVWZNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-4-5-14-6-7-15(13-18)16(12-14)19-9-8-17(2,3)20-11-10-19/h14-16H,4-12H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 294.51 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).