2-butylsulfanyl-4,5-dihydro-1,3-thiazole

C7H13NS2 — CID 3052909

IUPAC2-butylsulfanyl-4,5-dihydro-1,3-thiazole
SMILESCCCCSC1=NCCS1
InChIInChI=1S/C7H13NS2/c1-2-3-5-9-7-8-4-6-10-7/h2-6H2,1H3
InChIKeyATSNNLQPZFXLMD-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.62
Rot. Bonds3

About 2-butylsulfanyl-4,5-dihydro-1,3-thiazole

2-butylsulfanyl-4,5-dihydro-1,3-thiazole (PubChem CID 3052909) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is 2-butylsulfanyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-butylsulfanyl-4,5-dihydro-1,3-thiazole
PubChem CID3052909
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Name2-butylsulfanyl-4,5-dihydro-1,3-thiazole
SMILESCCCCSC1=NCCS1
InChIInChI=1S/C7H13NS2/c1-2-3-5-9-7-8-4-6-10-7/h2-6H2,1H3
InChIKeyATSNNLQPZFXLMD-UHFFFAOYSA-N
XLogP2.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Methylthiopropyl isothiocyanate
CID 62351
4,5-Dihydro-2-(methylthio)thiazole
CID 88324
2-(methylsulfanyl)-5,6-dihydro-4H-1,3-thiazine
CID 2782081
3-Methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
CID 207768
2-(Ethylsulfanyl)-4,5-dihydro-1,3-thiazole
CID 275653
2-ethylsulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 275660
5-Methyl-2-methylthio-5-ethylthiazoline
CID 14970523
2-(2-Fluoroethylsulfanyl)-4-methyl-4,5-dihydro-1,3-thiazole
CID 126992892
2-(3-Fluoropropylsulfanyl)-4,5-dihydro-1,3-thiazole
CID 127007632
2-(1,1-Difluorobutan-2-ylsulfanyl)-4,5-dihydro-1,3-thiazole
CID 151315847
2-butylsulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 275671
N-ethyl-1,3-dithian-2-imine
CID 325983

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-butylsulfanyl-4,5-dihydro-1,3-thiazole (CID 3052909) is 2-butylsulfanyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-butylsulfanyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-butylsulfanyl-4,5-dihydro-1,3-thiazole is CCCCSC1=NCCS1.
What is the InChIKey of 2-butylsulfanyl-4,5-dihydro-1,3-thiazole?
The InChIKey is ATSNNLQPZFXLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-2-3-5-9-7-8-4-6-10-7/h2-6H2,1H3.
What are the key properties of 2-butylsulfanyl-4,5-dihydro-1,3-thiazole?
2-butylsulfanyl-4,5-dihydro-1,3-thiazole has a molecular weight of 175.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 3052909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).