butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

C10H19NO2S3 — CID 40507251

IUPACbutyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCCCCSC(=S)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S3/c1-3-4-6-15-10(14)11(2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyYFEXIWZEMKUNSS-SECBINFHSA-N
MW281.47 g/mol
LogP1.92
Rot. Bonds4

About butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (PubChem CID 40507251) has the molecular formula C10H19NO2S3 and a molecular weight of 281.47 g/mol. Its IUPAC name is butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.

Molecular Properties

Compound Namebutyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
PubChem CID40507251
Molecular FormulaC10H19NO2S3
Molecular Weight281.47 g/mol
Exact Mass281.06
IUPAC Namebutyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCCCCSC(=S)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S3/c1-3-4-6-15-10(14)11(2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyYFEXIWZEMKUNSS-SECBINFHSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3784415
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7470368
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 16564052
(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3711555
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide
CID 63176291

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The IUPAC name of butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (CID 40507251) is butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.
What is the SMILES notation for butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The canonical SMILES for butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is CCCCSC(=S)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The InChIKey is YFEXIWZEMKUNSS-SECBINFHSA-N. The full InChI is InChI=1S/C10H19NO2S3/c1-3-4-6-15-10(14)11(2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate has a molecular weight of 281.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is sourced from PubChem (CID 40507251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).