1-propylsulfanylpropane-1,1,2,2-tetrol

C6H14O4S — CID 54159409

IUPAC1-propylsulfanylpropane-1,1,2,2-tetrol
SMILESCCCSC(O)(O)C(C)(O)O
InChIInChI=1S/C6H14O4S/c1-3-4-11-6(9,10)5(2,7)8/h7-10H,3-4H2,1-2H3
InChIKeyONJGAUSJGHDDNJ-UHFFFAOYSA-N
MW182.24 g/mol
LogP-0.53
Rot. Bonds4

About 1-propylsulfanylpropane-1,1,2,2-tetrol

1-propylsulfanylpropane-1,1,2,2-tetrol (PubChem CID 54159409) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-propylsulfanylpropane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-propylsulfanylpropane-1,1,2,2-tetrol
PubChem CID54159409
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name1-propylsulfanylpropane-1,1,2,2-tetrol
SMILESCCCSC(O)(O)C(C)(O)O
InChIInChI=1S/C6H14O4S/c1-3-4-11-6(9,10)5(2,7)8/h7-10H,3-4H2,1-2H3
InChIKeyONJGAUSJGHDDNJ-UHFFFAOYSA-N
XLogP-0.53
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-propylsulfanylpropan-1-ol
CID 116852243
2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
CID 174776322
2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
CID 13136534
3-methyl-3-propylsulfanylbutanamide
CID 134505082
butane;propane-2,2-diol
CID 142587058
2-methyl-2-propylsulfanylpentanethioic S-acid
CID 88778175
methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
bis(propylsulfanyl)methanone
CID 536266
S-butyl 2,2-dimethylpropanethioate
CID 12634487
2-methyl-2-propylsulfanyloctan-4-one
CID 88902576
S-propyl 2-amino-2-methylpropanethioate;hydrochloride
CID 140881808
2-bis(propylsulfanyl)phosphoryl-2-methylpropane
CID 23413470

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanylpropane-1,1,2,2-tetrol?
The IUPAC name of 1-propylsulfanylpropane-1,1,2,2-tetrol (CID 54159409) is 1-propylsulfanylpropane-1,1,2,2-tetrol.
What is the SMILES notation for 1-propylsulfanylpropane-1,1,2,2-tetrol?
The canonical SMILES for 1-propylsulfanylpropane-1,1,2,2-tetrol is CCCSC(O)(O)C(C)(O)O.
What is the InChIKey of 1-propylsulfanylpropane-1,1,2,2-tetrol?
The InChIKey is ONJGAUSJGHDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-3-4-11-6(9,10)5(2,7)8/h7-10H,3-4H2,1-2H3.
What are the key properties of 1-propylsulfanylpropane-1,1,2,2-tetrol?
1-propylsulfanylpropane-1,1,2,2-tetrol has a molecular weight of 182.24 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylpropane-1,1,2,2-tetrol is sourced from PubChem (CID 54159409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).