dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate

C18H33NO5S2 — CID 22165305

IUPACdipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate
SMILESCCCCCOC(=O)CC(C(=O)OCCCCC)C(=S)N(S)CCOC
InChIInChI=1S/C18H33NO5S2/c1-4-6-8-11-23-16(20)14-15(17(25)19(26)10-13-22-3)18(21)24-12-9-7-5-2/h15,26H,4-14H2,1-3H3
InChIKeyHFJCKPGTFBLZNM-UHFFFAOYSA-N
MW407.60 g/mol
LogP3.58
Rot. Bonds15

About dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate

dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate (PubChem CID 22165305) has the molecular formula C18H33NO5S2 and a molecular weight of 407.60 g/mol. Its IUPAC name is dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate.

Molecular Properties

Compound Namedipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate
PubChem CID22165305
Molecular FormulaC18H33NO5S2
Molecular Weight407.60 g/mol
Exact Mass407.18
IUPAC Namedipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate
SMILESCCCCCOC(=O)CC(C(=O)OCCCCC)C(=S)N(S)CCOC
InChIInChI=1S/C18H33NO5S2/c1-4-6-8-11-23-16(20)14-15(17(25)19(26)10-13-22-3)18(21)24-12-9-7-5-2/h15,26H,4-14H2,1-3H3
InChIKeyHFJCKPGTFBLZNM-UHFFFAOYSA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate
CID 22165324
ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium
CID 22165316
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
heptyl 3-methoxypropanoate
CID 101326094
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
heptyl 4-amino-3-methoxybutanoate
CID 103158108
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
heptyl 6-methoxyhexanoate
CID 134561585

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate?
The IUPAC name of dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate (CID 22165305) is dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate.
What is the SMILES notation for dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate?
The canonical SMILES for dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate is CCCCCOC(=O)CC(C(=O)OCCCCC)C(=S)N(S)CCOC.
What is the InChIKey of dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate?
The InChIKey is HFJCKPGTFBLZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5S2/c1-4-6-8-11-23-16(20)14-15(17(25)19(26)10-13-22-3)18(21)24-12-9-7-5-2/h15,26H,4-14H2,1-3H3.
What are the key properties of dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate?
dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate has a molecular weight of 407.60 g/mol, XLogP of 3.58, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate is sourced from PubChem (CID 22165305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).