1,1-bis(sulfanyl)butane-1,2,2-triol

C4H10O3S2 — CID 90910598

IUPAC1,1-bis(sulfanyl)butane-1,2,2-triol
SMILESCCC(O)(O)C(O)(S)S
InChIInChI=1S/C4H10O3S2/c1-2-3(5,6)4(7,8)9/h5-9H,2H2,1H3
InChIKeyHPKFGBQEIFGSMQ-UHFFFAOYSA-N
MW170.25 g/mol
LogP-0.42
Rot. Bonds2

About 1,1-bis(sulfanyl)butane-1,2,2-triol

1,1-bis(sulfanyl)butane-1,2,2-triol (PubChem CID 90910598) has the molecular formula C4H10O3S2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,1-bis(sulfanyl)butane-1,2,2-triol.

Molecular Properties

Compound Name1,1-bis(sulfanyl)butane-1,2,2-triol
PubChem CID90910598
Molecular FormulaC4H10O3S2
Molecular Weight170.25 g/mol
Exact Mass170.01
IUPAC Name1,1-bis(sulfanyl)butane-1,2,2-triol
SMILESCCC(O)(O)C(O)(S)S
InChIInChI=1S/C4H10O3S2/c1-2-3(5,6)4(7,8)9/h5-9H,2H2,1H3
InChIKeyHPKFGBQEIFGSMQ-UHFFFAOYSA-N
XLogP-0.42
TPSA60.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(sulfanyl)butane-1,2,2-triol?
The IUPAC name of 1,1-bis(sulfanyl)butane-1,2,2-triol (CID 90910598) is 1,1-bis(sulfanyl)butane-1,2,2-triol.
What is the SMILES notation for 1,1-bis(sulfanyl)butane-1,2,2-triol?
The canonical SMILES for 1,1-bis(sulfanyl)butane-1,2,2-triol is CCC(O)(O)C(O)(S)S.
What is the InChIKey of 1,1-bis(sulfanyl)butane-1,2,2-triol?
The InChIKey is HPKFGBQEIFGSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S2/c1-2-3(5,6)4(7,8)9/h5-9H,2H2,1H3.
What are the key properties of 1,1-bis(sulfanyl)butane-1,2,2-triol?
1,1-bis(sulfanyl)butane-1,2,2-triol has a molecular weight of 170.25 g/mol, XLogP of -0.42, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(sulfanyl)butane-1,2,2-triol is sourced from PubChem (CID 90910598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).