3-sulfanylthiane-4-carboxylic acid

C6H10O2S2 — CID 139880190

IUPAC3-sulfanylthiane-4-carboxylic acid
SMILESO=C(O)C1CCSCC1S
InChIInChI=1S/C6H10O2S2/c7-6(8)4-1-2-10-3-5(4)9/h4-5,9H,1-3H2,(H,7,8)
InChIKeyKMHGXQXHWXLEMB-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.12
Rot. Bonds1

About 3-sulfanylthiane-4-carboxylic acid

3-sulfanylthiane-4-carboxylic acid (PubChem CID 139880190) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-sulfanylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3-sulfanylthiane-4-carboxylic acid
PubChem CID139880190
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name3-sulfanylthiane-4-carboxylic acid
SMILESO=C(O)C1CCSCC1S
InChIInChI=1S/C6H10O2S2/c7-6(8)4-1-2-10-3-5(4)9/h4-5,9H,1-3H2,(H,7,8)
InChIKeyKMHGXQXHWXLEMB-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butylthiane-4-carboxylic acid
CID 84776980
2-(thiolan-3-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103062497
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid
CID 11680675
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791236
thiolane-3-thiol
CID 22556280
thiolan-3-yl 2-methylcyclopropane-1-carboxylate
CID 130708259
5-(thiolan-3-ylcarbamoyl)oxolane-2-carboxylic acid
CID 103062485
3-(thiolan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 103064106
4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133723
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylthiane-4-carboxylic acid?
The IUPAC name of 3-sulfanylthiane-4-carboxylic acid (CID 139880190) is 3-sulfanylthiane-4-carboxylic acid.
What is the SMILES notation for 3-sulfanylthiane-4-carboxylic acid?
The canonical SMILES for 3-sulfanylthiane-4-carboxylic acid is O=C(O)C1CCSCC1S.
What is the InChIKey of 3-sulfanylthiane-4-carboxylic acid?
The InChIKey is KMHGXQXHWXLEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c7-6(8)4-1-2-10-3-5(4)9/h4-5,9H,1-3H2,(H,7,8).
What are the key properties of 3-sulfanylthiane-4-carboxylic acid?
3-sulfanylthiane-4-carboxylic acid has a molecular weight of 178.28 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylthiane-4-carboxylic acid is sourced from PubChem (CID 139880190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).