1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate

C16H25NO5S3 — CID 129028519

IUPAC1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(OC(=O)CCCC[C@@H]1CCSS1)OC(=O)NC1C(=O)SC1(C)C
InChIInChI=1S/C16H25NO5S3/c1-10(22-15(20)17-13-14(19)24-16(13,2)3)21-12(18)7-5-4-6-11-8-9-23-25-11/h10-11,13H,4-9H2,1-3H3,(H,17,20)/t10?,11-,13?/m1/s1
InChIKeyDAHPXBAXFWGSLO-QWKFWESOSA-N
MW407.58 g/mol
LogP3.74
Rot. Bonds8

About 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate

1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 129028519) has the molecular formula C16H25NO5S3 and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID129028519
Molecular FormulaC16H25NO5S3
Molecular Weight407.58 g/mol
Exact Mass407.09
IUPAC Name1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(OC(=O)CCCC[C@@H]1CCSS1)OC(=O)NC1C(=O)SC1(C)C
InChIInChI=1S/C16H25NO5S3/c1-10(22-15(20)17-13-14(19)24-16(13,2)3)21-12(18)7-5-4-6-11-8-9-23-25-11/h10-11,13H,4-9H2,1-3H3,(H,17,20)/t10?,11-,13?/m1/s1
InChIKeyDAHPXBAXFWGSLO-QWKFWESOSA-N
XLogP3.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 160981270
3-O-[1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028520
3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028518
[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate
CID 118303384
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7963151
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883480
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 129028519) is 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate is CC(OC(=O)CCCC[C@@H]1CCSS1)OC(=O)NC1C(=O)SC1(C)C.
What is the InChIKey of 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is DAHPXBAXFWGSLO-QWKFWESOSA-N. The full InChI is InChI=1S/C16H25NO5S3/c1-10(22-15(20)17-13-14(19)24-16(13,2)3)21-12(18)7-5-4-6-11-8-9-23-25-11/h10-11,13H,4-9H2,1-3H3,(H,17,20)/t10?,11-,13?/m1/s1.
What are the key properties of 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 407.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 129028519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).