6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid

C31H53NO8S3 — CID 155655916

IUPAC6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O)C(=O)OCCO
InChIInChI=1S/C31H53NO8S3/c1-4-5-6-7-8-9-10-11-12-13-21-42-30(41)43-25(28(36)40-20-18-33)22-24(23-31(2,3)29(37)38)27(35)39-19-17-32-16-14-15-26(32)34/h24-25,33H,4-23H2,1-3H3,(H,37,38)
InChIKeyWJISMTGEQAMZSK-UHFFFAOYSA-N
MW663.96 g/mol
LogP6.24
Rot. Bonds24

About 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid

6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid (PubChem CID 155655916) has the molecular formula C31H53NO8S3 and a molecular weight of 663.96 g/mol. Its IUPAC name is 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid.

Molecular Properties

Compound Name6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid
PubChem CID155655916
Molecular FormulaC31H53NO8S3
Molecular Weight663.96 g/mol
Exact Mass663.29
IUPAC Name6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O)C(=O)OCCO
InChIInChI=1S/C31H53NO8S3/c1-4-5-6-7-8-9-10-11-12-13-21-42-30(41)43-25(28(36)40-20-18-33)22-24(23-31(2,3)29(37)38)27(35)39-19-17-32-16-14-15-26(32)34/h24-25,33H,4-23H2,1-3H3,(H,37,38)
InChIKeyWJISMTGEQAMZSK-UHFFFAOYSA-N
XLogP6.24
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.96
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid
CID 159844259
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid
CID 140663442
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
CID 175623661
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856
2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2,2,3-trimethylbutanoate
CID 130382780

Frequently Asked Questions

What is the IUPAC name of 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid?
The IUPAC name of 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid (CID 155655916) is 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid.
What is the SMILES notation for 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid?
The canonical SMILES for 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid is CCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O)C(=O)OCCO.
What is the InChIKey of 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid?
The InChIKey is WJISMTGEQAMZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO8S3/c1-4-5-6-7-8-9-10-11-12-13-21-42-30(41)43-25(28(36)40-20-18-33)22-24(23-31(2,3)29(37)38)27(35)39-19-17-32-16-14-15-26(32)34/h24-25,33H,4-23H2,1-3H3,(H,37,38).
What are the key properties of 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid?
6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid has a molecular weight of 663.96 g/mol, XLogP of 6.24, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid is sourced from PubChem (CID 155655916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).