3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile

C14H18N2S3 — CID 3142097

IUPAC3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SC2CCCC2)nsc1SC1CCCC1
InChIInChI=1S/C14H18N2S3/c15-9-12-13(17-10-5-1-2-6-10)16-19-14(12)18-11-7-3-4-8-11/h10-11H,1-8H2
InChIKeyZSXWTNPFCLMFLX-UHFFFAOYSA-N
MW310.51 g/mol
LogP5.08
Rot. Bonds4

About 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile

3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile (PubChem CID 3142097) has the molecular formula C14H18N2S3 and a molecular weight of 310.51 g/mol. Its IUPAC name is 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile
PubChem CID3142097
Molecular FormulaC14H18N2S3
Molecular Weight310.51 g/mol
Exact Mass310.06
IUPAC Name3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SC2CCCC2)nsc1SC1CCCC1
InChIInChI=1S/C14H18N2S3/c15-9-12-13(17-10-5-1-2-6-10)16-19-14(12)18-11-7-3-4-8-11/h10-11H,1-8H2
InChIKeyZSXWTNPFCLMFLX-UHFFFAOYSA-N
XLogP5.08
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile (CID 3142097) is 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile is N#Cc1c(SC2CCCC2)nsc1SC1CCCC1.
What is the InChIKey of 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is ZSXWTNPFCLMFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S3/c15-9-12-13(17-10-5-1-2-6-10)16-19-14(12)18-11-7-3-4-8-11/h10-11H,1-8H2.
What are the key properties of 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile?
3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 310.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(cyclopentylsulfanyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3142097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).