1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

C25H52O4S2 — CID 159090014

IUPAC1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCSC(O)(SCCCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C25H52O4S2/c1-3-5-7-9-11-13-15-17-19-30-25(29,24(21-26,22-27)23-28)31-20-18-16-14-12-10-8-6-4-2/h26-29H,3-23H2,1-2H3
InChIKeyLCJMJONDHIYBFE-UHFFFAOYSA-N
MW480.82 g/mol
LogP6.34
Rot. Bonds24

About 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 159090014) has the molecular formula C25H52O4S2 and a molecular weight of 480.82 g/mol. Its IUPAC name is 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID159090014
Molecular FormulaC25H52O4S2
Molecular Weight480.82 g/mol
Exact Mass480.33
IUPAC Name1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCSC(O)(SCCCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C25H52O4S2/c1-3-5-7-9-11-13-15-17-19-30-25(29,24(21-26,22-27)23-28)31-20-18-16-14-12-10-8-6-4-2/h26-29H,3-23H2,1-2H3
InChIKeyLCJMJONDHIYBFE-UHFFFAOYSA-N
XLogP6.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 12957071
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CID 88924076
2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol
CID 142633562
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
ethanol;bis(heptane);bis(hexane)
CID 173110983
methanediol;nonane
CID 159588378
ethanol;hexadecane
CID 21185421
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2-amino-2-decylsulfanylethanol
CID 54510008

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 159090014) is 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is CCCCCCCCCCSC(O)(SCCCCCCCCCC)C(CO)(CO)CO.
What is the InChIKey of 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is LCJMJONDHIYBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4S2/c1-3-5-7-9-11-13-15-17-19-30-25(29,24(21-26,22-27)23-28)31-20-18-16-14-12-10-8-6-4-2/h26-29H,3-23H2,1-2H3.
What are the key properties of 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 480.82 g/mol, XLogP of 6.34, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 159090014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).