2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate

C10H19NO2S3 — CID 43828498

IUPAC2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
SMILESCC(C)CSC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S3/c1-8(2)6-15-10(14)11-5-9-3-4-16(12,13)7-9/h8-9H,3-7H2,1-2H3,(H,11,14)
InChIKeyQCBNSHDEQOVHAO-UHFFFAOYSA-N
MW281.47 g/mol
LogP1.68
Rot. Bonds4

About 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate

2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate (PubChem CID 43828498) has the molecular formula C10H19NO2S3 and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
PubChem CID43828498
Molecular FormulaC10H19NO2S3
Molecular Weight281.47 g/mol
Exact Mass281.06
IUPAC Name2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
SMILESCC(C)CSC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S3/c1-8(2)6-15-10(14)11-5-9-3-4-16(12,13)7-9/h8-9H,3-7H2,1-2H3,(H,11,14)
InChIKeyQCBNSHDEQOVHAO-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178445
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 115578358
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
The IUPAC name of 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate (CID 43828498) is 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate.
What is the SMILES notation for 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
The canonical SMILES for 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate is CC(C)CSC(=S)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
The InChIKey is QCBNSHDEQOVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S3/c1-8(2)6-15-10(14)11-5-9-3-4-16(12,13)7-9/h8-9H,3-7H2,1-2H3,(H,11,14).
What are the key properties of 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate has a molecular weight of 281.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate is sourced from PubChem (CID 43828498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).