N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide

C8H15NO3S2 — CID 107027169

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
SMILESCC(S)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO3S2/c1-6(13)7(10)9-8(2)3-4-14(11,12)5-8/h6,13H,3-5H2,1-2H3,(H,9,10)
InChIKeyCWCQUQQZTCYPCB-UHFFFAOYSA-N
MW237.35 g/mol
LogP-0.00
Rot. Bonds2

About N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide (PubChem CID 107027169) has the molecular formula C8H15NO3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
PubChem CID107027169
Molecular FormulaC8H15NO3S2
Molecular Weight237.35 g/mol
Exact Mass237.05
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
SMILESCC(S)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO3S2/c1-6(13)7(10)9-8(2)3-4-14(11,12)5-8/h6,13H,3-5H2,1-2H3,(H,9,10)
InChIKeyCWCQUQQZTCYPCB-UHFFFAOYSA-N
XLogP-0.00
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
N-(1-methylcyclohexyl)-2-sulfanylpropanamide
CID 107027312
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
N-(4-methyloxan-4-yl)-2-sulfanylpropanamide
CID 107035609
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
CID 116537961
2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
CID 104686537
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide (CID 107027169) is N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide is CC(S)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide?
The InChIKey is CWCQUQQZTCYPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S2/c1-6(13)7(10)9-8(2)3-4-14(11,12)5-8/h6,13H,3-5H2,1-2H3,(H,9,10).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide has a molecular weight of 237.35 g/mol, XLogP of -0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide is sourced from PubChem (CID 107027169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).