3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid

C15H29NO3S3 — CID 87964360

IUPAC3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCCCCN(CCCC)C(=S)SCC(O)CSCCC(=O)O
InChIInChI=1S/C15H29NO3S3/c1-3-5-8-16(9-6-4-2)15(20)22-12-13(17)11-21-10-7-14(18)19/h13,17H,3-12H2,1-2H3,(H,18,19)
InChIKeyROMHMKCNDRQGBW-UHFFFAOYSA-N
MW367.60 g/mol
LogP3.48
Rot. Bonds13

About 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid

3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid (PubChem CID 87964360) has the molecular formula C15H29NO3S3 and a molecular weight of 367.60 g/mol. Its IUPAC name is 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid
PubChem CID87964360
Molecular FormulaC15H29NO3S3
Molecular Weight367.60 g/mol
Exact Mass367.13
IUPAC Name3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCCCCN(CCCC)C(=S)SCC(O)CSCCC(=O)O
InChIInChI=1S/C15H29NO3S3/c1-3-5-8-16(9-6-4-2)15(20)22-12-13(17)11-21-10-7-14(18)19/h13,17H,3-12H2,1-2H3,(H,18,19)
InChIKeyROMHMKCNDRQGBW-UHFFFAOYSA-N
XLogP3.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid (CID 87964360) is 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid is CCCCN(CCCC)C(=S)SCC(O)CSCCC(=O)O.
What is the InChIKey of 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid?
The InChIKey is ROMHMKCNDRQGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S3/c1-3-5-8-16(9-6-4-2)15(20)22-12-13(17)11-21-10-7-14(18)19/h13,17H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid?
3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid has a molecular weight of 367.60 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dibutylcarbamothioylsulfanyl)-2-hydroxypropyl]sulfanylpropanoic acid is sourced from PubChem (CID 87964360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).