2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile

C10H18N2S — CID 130820228

IUPAC2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile
SMILESCC(C#N)CN1CCSCC(C)C1
InChIInChI=1S/C10H18N2S/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h9-10H,3-4,6-8H2,1-2H3
InChIKeyBFWQHUXWUKSYQI-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.83
Rot. Bonds2

About 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile

2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile (PubChem CID 130820228) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile
PubChem CID130820228
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile
SMILESCC(C#N)CN1CCSCC(C)C1
InChIInChI=1S/C10H18N2S/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h9-10H,3-4,6-8H2,1-2H3
InChIKeyBFWQHUXWUKSYQI-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-thiomorpholin-4-ylpropanenitrile
CID 43174855
4-(2-bromoethyl)-6-methyl-1,4-thiazepane
CID 130820239
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
CID 60649366
3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide
CID 131113507
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
CID 115559882
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
CID 39161429
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpropanenitrile
CID 81465098
3-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-2-methylpropanenitrile
CID 80553184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile (CID 130820228) is 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile is CC(C#N)CN1CCSCC(C)C1.
What is the InChIKey of 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile?
The InChIKey is BFWQHUXWUKSYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h9-10H,3-4,6-8H2,1-2H3.
What are the key properties of 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile?
2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile has a molecular weight of 198.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile is sourced from PubChem (CID 130820228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).