2-(4-propylthian-2-yl)acetonitrile

C10H17NS — CID 83980384

IUPAC2-(4-propylthian-2-yl)acetonitrile
SMILESCCCC1CCSC(CC#N)C1
InChIInChI=1S/C10H17NS/c1-2-3-9-5-7-12-10(8-9)4-6-11/h9-10H,2-5,7-8H2,1H3
InChIKeyXJUMEWPCPSMSQJ-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-propylthian-2-yl)acetonitrile

2-(4-propylthian-2-yl)acetonitrile (PubChem CID 83980384) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-(4-propylthian-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-propylthian-2-yl)acetonitrile
PubChem CID83980384
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-(4-propylthian-2-yl)acetonitrile
SMILESCCCC1CCSC(CC#N)C1
InChIInChI=1S/C10H17NS/c1-2-3-9-5-7-12-10(8-9)4-6-11/h9-10H,2-5,7-8H2,1H3
InChIKeyXJUMEWPCPSMSQJ-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
CID 14204808
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile
CID 70840657
2-butylthietane
CID 102085907
2-(2,4-diethylcyclopentyl)acetonitrile
CID 167210010
1-chloro-3-propylcyclohexane
CID 64516368
4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66234885
(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 18603491
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
cis-(1R,3S)-1-methyl-3-propylcyclopentane
CID 59954450
2-[(2S,5S)-5-propyloxolan-2-yl]acetonitrile
CID 118030297
2-nonylthietane
CID 21487379
magnesium;1-methanidyl-3-propylcyclopentane;bromide
CID 88767379

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylthian-2-yl)acetonitrile?
The IUPAC name of 2-(4-propylthian-2-yl)acetonitrile (CID 83980384) is 2-(4-propylthian-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-propylthian-2-yl)acetonitrile?
The canonical SMILES for 2-(4-propylthian-2-yl)acetonitrile is CCCC1CCSC(CC#N)C1.
What is the InChIKey of 2-(4-propylthian-2-yl)acetonitrile?
The InChIKey is XJUMEWPCPSMSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-2-3-9-5-7-12-10(8-9)4-6-11/h9-10H,2-5,7-8H2,1H3.
What are the key properties of 2-(4-propylthian-2-yl)acetonitrile?
2-(4-propylthian-2-yl)acetonitrile has a molecular weight of 183.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylthian-2-yl)acetonitrile is sourced from PubChem (CID 83980384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).