3-(1,4-thiazepan-4-yl)pentanenitrile

C10H18N2S — CID 61419824

IUPAC3-(1,4-thiazepan-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCCSCC1
InChIInChI=1S/C10H18N2S/c1-2-10(4-5-11)12-6-3-8-13-9-7-12/h10H,2-4,6-9H2,1H3
InChIKeyMGEZGOIAGHMBKC-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.12
Rot. Bonds3

About 3-(1,4-thiazepan-4-yl)pentanenitrile

3-(1,4-thiazepan-4-yl)pentanenitrile (PubChem CID 61419824) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)pentanenitrile.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)pentanenitrile
PubChem CID61419824
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(1,4-thiazepan-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCCSCC1
InChIInChI=1S/C10H18N2S/c1-2-10(4-5-11)12-6-3-8-13-9-7-12/h10H,2-4,6-9H2,1H3
InChIKeyMGEZGOIAGHMBKC-UHFFFAOYSA-N
XLogP2.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-(1,4-thiazepan-4-yl)pentanenitrile?
The IUPAC name of 3-(1,4-thiazepan-4-yl)pentanenitrile (CID 61419824) is 3-(1,4-thiazepan-4-yl)pentanenitrile.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)pentanenitrile?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)pentanenitrile is CCC(CC#N)N1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)pentanenitrile?
The InChIKey is MGEZGOIAGHMBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-2-10(4-5-11)12-6-3-8-13-9-7-12/h10H,2-4,6-9H2,1H3.
What are the key properties of 3-(1,4-thiazepan-4-yl)pentanenitrile?
3-(1,4-thiazepan-4-yl)pentanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-yl)pentanenitrile is sourced from PubChem (CID 61419824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).