2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol

C18H38O7S4 — CID 135274620

IUPAC2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol
SMILESCCC(CO)SCC(CSC(CO)CO)(CSC(CO)CO)CSC(CO)CO
InChIInChI=1S/C18H38O7S4/c1-2-14(3-19)26-10-18(11-27-15(4-20)5-21,12-28-16(6-22)7-23)13-29-17(8-24)9-25/h14-17,19-25H,2-13H2,1H3
InChIKeyHAFMHHUCXBJCRY-UHFFFAOYSA-N
MW494.76 g/mol
LogP-0.26
Rot. Bonds20

About 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol

2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol (PubChem CID 135274620) has the molecular formula C18H38O7S4 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol
PubChem CID135274620
Molecular FormulaC18H38O7S4
Molecular Weight494.76 g/mol
Exact Mass494.15
IUPAC Name2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol
SMILESCCC(CO)SCC(CSC(CO)CO)(CSC(CO)CO)CSC(CO)CO
InChIInChI=1S/C18H38O7S4/c1-2-14(3-19)26-10-18(11-27-15(4-20)5-21,12-28-16(6-22)7-23)13-29-17(8-24)9-25/h14-17,19-25H,2-13H2,1H3
InChIKeyHAFMHHUCXBJCRY-UHFFFAOYSA-N
XLogP-0.26
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.76
LogP ≤ 5-0.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol?
The IUPAC name of 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol (CID 135274620) is 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol?
The canonical SMILES for 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol is CCC(CO)SCC(CSC(CO)CO)(CSC(CO)CO)CSC(CO)CO.
What is the InChIKey of 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol?
The InChIKey is HAFMHHUCXBJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O7S4/c1-2-14(3-19)26-10-18(11-27-15(4-20)5-21,12-28-16(6-22)7-23)13-29-17(8-24)9-25/h14-17,19-25H,2-13H2,1H3.
What are the key properties of 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol?
2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol has a molecular weight of 494.76 g/mol, XLogP of -0.26, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(1,3-dihydroxypropan-2-ylsulfanylmethyl)-3-(1-hydroxybutan-2-ylsulfanyl)propyl]sulfanylpropane-1,3-diol is sourced from PubChem (CID 135274620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).