1-butylsulfanylbutane-2-thiol

C8H18S2 — CID 141089021

IUPAC1-butylsulfanylbutane-2-thiol
SMILESCCCCSCC(S)CC
InChIInChI=1S/C8H18S2/c1-3-5-6-10-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChIKeyARDQLSSMNWPQCQ-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.23
Rot. Bonds6

About 1-butylsulfanylbutane-2-thiol

1-butylsulfanylbutane-2-thiol (PubChem CID 141089021) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 1-butylsulfanylbutane-2-thiol.

Molecular Properties

Compound Name1-butylsulfanylbutane-2-thiol
PubChem CID141089021
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name1-butylsulfanylbutane-2-thiol
SMILESCCCCSCC(S)CC
InChIInChI=1S/C8H18S2/c1-3-5-6-10-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChIKeyARDQLSSMNWPQCQ-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
CID 87523690
3-(butylsulfanylmethyl)heptane
CID 54216540
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
CID 58986862
CID 88794374
CID 88794374
1-butylsulfanylbutane;hydroiodide
CID 160789075
hexadecane-7-thiol;1-pentylsulfanyldecane
CID 175476465
1-hexylsulfanylbutan-2-amine
CID 66228933
2-butylsulfanylethanethiol
CID 3613970
3-butylsulfanyl-2-(methylamino)propan-1-ol
CID 64821482
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
2-methyl-3-pentylsulfanylpropanenitrile
CID 107749470

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylbutane-2-thiol?
The IUPAC name of 1-butylsulfanylbutane-2-thiol (CID 141089021) is 1-butylsulfanylbutane-2-thiol.
What is the SMILES notation for 1-butylsulfanylbutane-2-thiol?
The canonical SMILES for 1-butylsulfanylbutane-2-thiol is CCCCSCC(S)CC.
What is the InChIKey of 1-butylsulfanylbutane-2-thiol?
The InChIKey is ARDQLSSMNWPQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-3-5-6-10-7-8(9)4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-butylsulfanylbutane-2-thiol?
1-butylsulfanylbutane-2-thiol has a molecular weight of 178.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylbutane-2-thiol is sourced from PubChem (CID 141089021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).