carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane

C5H16N2OS4 — CID 173231160

IUPACcarbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane
SMILESNC(=S)S.O[C@@H]1CCNC1.S.S
InChIInChI=1S/C4H9NO.CH3NS2.2H2S/c6-4-1-2-5-3-4;2-1(3)4;;/h4-6H,1-3H2;(H3,2,3,4);2*1H2/t4-;;;/m1.../s1
InChIKeyHVBGRNXVNOHDIO-VYOFIOMFSA-N
MW248.46 g/mol
LogP-0.27
Rot. Bonds

About carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane

carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane (PubChem CID 173231160) has the molecular formula C5H16N2OS4 and a molecular weight of 248.46 g/mol. Its IUPAC name is carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane.

Molecular Properties

Compound Namecarbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane
PubChem CID173231160
Molecular FormulaC5H16N2OS4
Molecular Weight248.46 g/mol
Exact Mass248.01
IUPAC Namecarbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane
SMILESNC(=S)S.O[C@@H]1CCNC1.S.S
InChIInChI=1S/C4H9NO.CH3NS2.2H2S/c6-4-1-2-5-3-4;2-1(3)4;;/h4-6H,1-3H2;(H3,2,3,4);2*1H2/t4-;;;/m1.../s1
InChIKeyHVBGRNXVNOHDIO-VYOFIOMFSA-N
XLogP-0.27
TPSA58.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91224621
2-aminoacetic acid;pyrrolidin-3-ol
CID 161124906
but-2-enedioic acid;pyrrolidin-3-ol
CID 75080947
piperidin-3-ol;dihydrochloride
CID 67374500
pyrrolidin-3-ol;1,2-xylene
CID 142175106
1,7-diazacyclopentadecane-4,10,13-triol
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ethene;piperidin-4-ol
CID 143978607
1,5-diazocan-3-ol
CID 71359715

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane?
The IUPAC name of carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane (CID 173231160) is carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane.
What is the SMILES notation for carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane?
The canonical SMILES for carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane is NC(=S)S.O[C@@H]1CCNC1.S.S.
What is the InChIKey of carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane?
The InChIKey is HVBGRNXVNOHDIO-VYOFIOMFSA-N. The full InChI is InChI=1S/C4H9NO.CH3NS2.2H2S/c6-4-1-2-5-3-4;2-1(3)4;;/h4-6H,1-3H2;(H3,2,3,4);2*1H2/t4-;;;/m1.../s1.
What are the key properties of carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane?
carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane has a molecular weight of 248.46 g/mol, XLogP of -0.27, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;(3R)-pyrrolidin-3-ol;sulfane is sourced from PubChem (CID 173231160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).