3-[(2-methylthiolan-3-yl)amino]pentanenitrile

C10H18N2S — CID 102673060

IUPAC3-[(2-methylthiolan-3-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC1CCSC1C
InChIInChI=1S/C10H18N2S/c1-3-9(4-6-11)12-10-5-7-13-8(10)2/h8-10,12H,3-5,7H2,1-2H3
InChIKeyJGYUYHCUYSZQCI-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.16
Rot. Bonds4

About 3-[(2-methylthiolan-3-yl)amino]pentanenitrile

3-[(2-methylthiolan-3-yl)amino]pentanenitrile (PubChem CID 102673060) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-[(2-methylthiolan-3-yl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-methylthiolan-3-yl)amino]pentanenitrile
PubChem CID102673060
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-[(2-methylthiolan-3-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC1CCSC1C
InChIInChI=1S/C10H18N2S/c1-3-9(4-6-11)12-10-5-7-13-8(10)2/h8-10,12H,3-5,7H2,1-2H3
InChIKeyJGYUYHCUYSZQCI-UHFFFAOYSA-N
XLogP2.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylthiolan-3-yl)amino]pentan-1-ol
CID 102672340
3-(thian-4-ylamino)pentanenitrile
CID 62646226
N-(3-ethylpentan-2-yl)-2-methylthiolan-3-amine
CID 102672154
3-[(2-tert-butylcyclohexyl)amino]pentanenitrile
CID 62646565
3-[(2-cyclohexylcyclohexyl)amino]pentanenitrile
CID 62646058
2-methyl-N-pentan-2-ylthiolan-3-amine
CID 102671361
2-methyl-N-pent-1-yn-3-ylthian-3-amine
CID 106224949
3-[(1-ethyl-2-methylpiperidin-4-yl)amino]pentanenitrile
CID 104695392
3-[(1-methylpiperidin-4-yl)amino]pentanenitrile
CID 43373491
N-(3-ethylpentan-2-yl)-2-methylthian-3-amine
CID 79957150
3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile
CID 113302737
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)pentanenitrile
CID 55101555

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthiolan-3-yl)amino]pentanenitrile?
The IUPAC name of 3-[(2-methylthiolan-3-yl)amino]pentanenitrile (CID 102673060) is 3-[(2-methylthiolan-3-yl)amino]pentanenitrile.
What is the SMILES notation for 3-[(2-methylthiolan-3-yl)amino]pentanenitrile?
The canonical SMILES for 3-[(2-methylthiolan-3-yl)amino]pentanenitrile is CCC(CC#N)NC1CCSC1C.
What is the InChIKey of 3-[(2-methylthiolan-3-yl)amino]pentanenitrile?
The InChIKey is JGYUYHCUYSZQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-9(4-6-11)12-10-5-7-13-8(10)2/h8-10,12H,3-5,7H2,1-2H3.
What are the key properties of 3-[(2-methylthiolan-3-yl)amino]pentanenitrile?
3-[(2-methylthiolan-3-yl)amino]pentanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolan-3-yl)amino]pentanenitrile is sourced from PubChem (CID 102673060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).