4-sulfanylbutane-1-sulfinic acid

C4H10O2S2 — CID 12725657

IUPAC4-sulfanylbutane-1-sulfinic acid
SMILESO=S(O)CCCCS
InChIInChI=1S/C4H10O2S2/c5-8(6)4-2-1-3-7/h7H,1-4H2,(H,5,6)
InChIKeyNSTLMDUUDNWSTI-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.92
Rot. Bonds4

About 4-sulfanylbutane-1-sulfinic acid

4-sulfanylbutane-1-sulfinic acid (PubChem CID 12725657) has the molecular formula C4H10O2S2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 4-sulfanylbutane-1-sulfinic acid.

Molecular Properties

Compound Name4-sulfanylbutane-1-sulfinic acid
PubChem CID12725657
Molecular FormulaC4H10O2S2
Molecular Weight154.26 g/mol
Exact Mass154.01
IUPAC Name4-sulfanylbutane-1-sulfinic acid
SMILESO=S(O)CCCCS
InChIInChI=1S/C4H10O2S2/c5-8(6)4-2-1-3-7/h7H,1-4H2,(H,5,6)
InChIKeyNSTLMDUUDNWSTI-UHFFFAOYSA-N
XLogP0.92
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbutane-1-sulfinic acid?
The IUPAC name of 4-sulfanylbutane-1-sulfinic acid (CID 12725657) is 4-sulfanylbutane-1-sulfinic acid.
What is the SMILES notation for 4-sulfanylbutane-1-sulfinic acid?
The canonical SMILES for 4-sulfanylbutane-1-sulfinic acid is O=S(O)CCCCS.
What is the InChIKey of 4-sulfanylbutane-1-sulfinic acid?
The InChIKey is NSTLMDUUDNWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S2/c5-8(6)4-2-1-3-7/h7H,1-4H2,(H,5,6).
What are the key properties of 4-sulfanylbutane-1-sulfinic acid?
4-sulfanylbutane-1-sulfinic acid has a molecular weight of 154.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbutane-1-sulfinic acid is sourced from PubChem (CID 12725657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).