3-(1,3-thiazol-2-yl)butane-2-thiol

C7H11NS2 — CID 146833908

IUPAC3-(1,3-thiazol-2-yl)butane-2-thiol
SMILESCC(S)C(C)c1nccs1
InChIInChI=1S/C7H11NS2/c1-5(6(2)9)7-8-3-4-10-7/h3-6,9H,1-2H3
InChIKeySESXKDBVACLFLS-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.56
Rot. Bonds2

About 3-(1,3-thiazol-2-yl)butane-2-thiol

3-(1,3-thiazol-2-yl)butane-2-thiol (PubChem CID 146833908) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)butane-2-thiol.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)butane-2-thiol
PubChem CID146833908
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name3-(1,3-thiazol-2-yl)butane-2-thiol
SMILESCC(S)C(C)c1nccs1
InChIInChI=1S/C7H11NS2/c1-5(6(2)9)7-8-3-4-10-7/h3-6,9H,1-2H3
InChIKeySESXKDBVACLFLS-UHFFFAOYSA-N
XLogP2.56
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorobutan-2-yl)-1,3-thiazole
CID 63202984
2-(1-iodoethyl)-1,3-thiazole
CID 89231680
N-[1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 46785150
(1R)-N,N-dimethyl-1-(1,3-thiazol-2-yl)ethanamine
CID 86335348
(2R)-3-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]butan-2-amine
CID 95366812
N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 63612751
N-[1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 46785149
2-(1-bromopropan-2-yl)-1,3-thiazole
CID 66470662
(2R)-2-[1-(1,3-thiazol-2-yl)ethylamino]propan-1-ol
CID 114987181
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
2-[1-(sulfamoylamino)ethyl]-1,3-thiazole
CID 112689953

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)butane-2-thiol?
The IUPAC name of 3-(1,3-thiazol-2-yl)butane-2-thiol (CID 146833908) is 3-(1,3-thiazol-2-yl)butane-2-thiol.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)butane-2-thiol?
The canonical SMILES for 3-(1,3-thiazol-2-yl)butane-2-thiol is CC(S)C(C)c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)butane-2-thiol?
The InChIKey is SESXKDBVACLFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-5(6(2)9)7-8-3-4-10-7/h3-6,9H,1-2H3.
What are the key properties of 3-(1,3-thiazol-2-yl)butane-2-thiol?
3-(1,3-thiazol-2-yl)butane-2-thiol has a molecular weight of 173.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)butane-2-thiol is sourced from PubChem (CID 146833908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).