4-butylthiophene-3-thiol

C8H12S2 — CID 86122597

IUPAC4-butylthiophene-3-thiol
SMILESCCCCc1cscc1S
InChIInChI=1S/C8H12S2/c1-2-3-4-7-5-10-6-8(7)9/h5-6,9H,2-4H2,1H3
InChIKeySFNVPDPHYLVASC-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.38
Rot. Bonds3

About 4-butylthiophene-3-thiol

4-butylthiophene-3-thiol (PubChem CID 86122597) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 4-butylthiophene-3-thiol.

Molecular Properties

Compound Name4-butylthiophene-3-thiol
PubChem CID86122597
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name4-butylthiophene-3-thiol
SMILESCCCCc1cscc1S
InChIInChI=1S/C8H12S2/c1-2-3-4-7-5-10-6-8(7)9/h5-6,9H,2-4H2,1H3
InChIKeySFNVPDPHYLVASC-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.38
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

3,4-didecylthiophene
CID 21200004
4,5-dibutylbenzene-1,2-dithiol
CID 140787148
3-methyl-4-octylthiophene
CID 22052993
3-butyl-4-prop-2-enylthiophene
CID 139649678
3-bromo-4-heptylthiophene
CID 130384503
2-butylbenzenethiol;trihydrofluoride
CID 173024842
(E)-3-(4-butylthiophen-3-yl)prop-2-enal
CID 10702998
2-butyl-5-methylbenzenethiol
CID 126697745
3,4-bis(3-ethylheptyl)thiophene
CID 134458192
5-amino-2-butylbenzenethiol
CID 57226028
magnesium;5-bromo-4-butyl-2H-thiophen-2-ide;chloride
CID 87531251
7-butylcyclopenta[c]thiopyran
CID 173058565

Frequently Asked Questions

What is the IUPAC name of 4-butylthiophene-3-thiol?
The IUPAC name of 4-butylthiophene-3-thiol (CID 86122597) is 4-butylthiophene-3-thiol.
What is the SMILES notation for 4-butylthiophene-3-thiol?
The canonical SMILES for 4-butylthiophene-3-thiol is CCCCc1cscc1S.
What is the InChIKey of 4-butylthiophene-3-thiol?
The InChIKey is SFNVPDPHYLVASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-2-3-4-7-5-10-6-8(7)9/h5-6,9H,2-4H2,1H3.
What are the key properties of 4-butylthiophene-3-thiol?
4-butylthiophene-3-thiol has a molecular weight of 172.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylthiophene-3-thiol is sourced from PubChem (CID 86122597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).