4-(3-sulfanylbutoxy)butane-2-thiol

C8H18OS2 — CID 87208287

IUPAC4-(3-sulfanylbutoxy)butane-2-thiol
SMILESCC(S)CCOCCC(C)S
InChIInChI=1S/C8H18OS2/c1-7(10)3-5-9-6-4-8(2)11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyFKPUSVBCWWJJEU-UHFFFAOYSA-N
MW194.36 g/mol
LogP2.42
Rot. Bonds6

About 4-(3-sulfanylbutoxy)butane-2-thiol

4-(3-sulfanylbutoxy)butane-2-thiol (PubChem CID 87208287) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 4-(3-sulfanylbutoxy)butane-2-thiol.

Molecular Properties

Compound Name4-(3-sulfanylbutoxy)butane-2-thiol
PubChem CID87208287
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name4-(3-sulfanylbutoxy)butane-2-thiol
SMILESCC(S)CCOCCC(C)S
InChIInChI=1S/C8H18OS2/c1-7(10)3-5-9-6-4-8(2)11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyFKPUSVBCWWJJEU-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-hexoxybutane-2-thiol
CID 21429504
4-[2-[2-(ethylamino)ethoxy]ethoxy]butane-2-thiol
CID 155740206
O-(3-sulfanylbutyl)hydroxylamine
CID 154726121
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
2-[2-(4-sulfanylpentanoyloxy)ethoxy]ethyl 4-sulfanylpentanoate
CID 87208223
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol
CID 135314319
5-methylhexane-2-thiol
CID 43124113
tridecane-2,12-dithiol
CID 118018691
butane-1,3-dithiol
CID 520119
8-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]octane-2-thiol
CID 138728442

Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylbutoxy)butane-2-thiol?
The IUPAC name of 4-(3-sulfanylbutoxy)butane-2-thiol (CID 87208287) is 4-(3-sulfanylbutoxy)butane-2-thiol.
What is the SMILES notation for 4-(3-sulfanylbutoxy)butane-2-thiol?
The canonical SMILES for 4-(3-sulfanylbutoxy)butane-2-thiol is CC(S)CCOCCC(C)S.
What is the InChIKey of 4-(3-sulfanylbutoxy)butane-2-thiol?
The InChIKey is FKPUSVBCWWJJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-7(10)3-5-9-6-4-8(2)11/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 4-(3-sulfanylbutoxy)butane-2-thiol?
4-(3-sulfanylbutoxy)butane-2-thiol has a molecular weight of 194.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylbutoxy)butane-2-thiol is sourced from PubChem (CID 87208287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).