3-(5-chlorothiophen-2-yl)butane-1-thiol

C8H11ClS2 — CID 83934850

IUPAC3-(5-chlorothiophen-2-yl)butane-1-thiol
SMILESCC(CCS)c1ccc(Cl)s1
InChIInChI=1S/C8H11ClS2/c1-6(4-5-10)7-2-3-8(9)11-7/h2-3,6,10H,4-5H2,1H3
InChIKeyPRGOIUFAEQKSCE-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.82
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)butane-1-thiol

3-(5-chlorothiophen-2-yl)butane-1-thiol (PubChem CID 83934850) has the molecular formula C8H11ClS2 and a molecular weight of 206.76 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)butane-1-thiol.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)butane-1-thiol
PubChem CID83934850
Molecular FormulaC8H11ClS2
Molecular Weight206.76 g/mol
Exact Mass206.00
IUPAC Name3-(5-chlorothiophen-2-yl)butane-1-thiol
SMILESCC(CCS)c1ccc(Cl)s1
InChIInChI=1S/C8H11ClS2/c1-6(4-5-10)7-2-3-8(9)11-7/h2-3,6,10H,4-5H2,1H3
InChIKeyPRGOIUFAEQKSCE-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chlorothiophen-2-yl)butan-1-ol
CID 82075571
3-(5-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
CID 81018474
2-chloro-5-hex-4-yn-2-ylthiophene
CID 83934894
(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine
CID 135294313
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
2-amino-5-(5-chlorothiophen-2-yl)hexan-3-ol
CID 83934933
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
1-(5-chlorothiophen-2-yl)-2-methylpropan-1-ol
CID 61088930
2-chloro-5-(1-chloropropyl)thiophene
CID 61086027
N-[1-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 43438933
1-(5-chlorothiophen-2-yl)-2-methylbutan-1-amine
CID 43114556
(1R)-1-(5-chlorothiophen-2-yl)-3-methylbutan-1-amine;hydrochloride
CID 171200575

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)butane-1-thiol?
The IUPAC name of 3-(5-chlorothiophen-2-yl)butane-1-thiol (CID 83934850) is 3-(5-chlorothiophen-2-yl)butane-1-thiol.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)butane-1-thiol?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)butane-1-thiol is CC(CCS)c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)butane-1-thiol?
The InChIKey is PRGOIUFAEQKSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClS2/c1-6(4-5-10)7-2-3-8(9)11-7/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)butane-1-thiol?
3-(5-chlorothiophen-2-yl)butane-1-thiol has a molecular weight of 206.76 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)butane-1-thiol is sourced from PubChem (CID 83934850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).