butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid

C9H17NO2S3 — CID 51496105

IUPACbutyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
SMILESCCCCN(C(=S)S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S3/c1-2-3-5-10(9(13)14)8-4-6-15(11,12)7-8/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyCRCWESIXSDXEQV-MRVPVSSYSA-N
MW267.44 g/mol
LogP1.49
Rot. Bonds4

About butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid

butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid (PubChem CID 51496105) has the molecular formula C9H17NO2S3 and a molecular weight of 267.44 g/mol. Its IUPAC name is butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid.

Molecular Properties

Compound Namebutyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
PubChem CID51496105
Molecular FormulaC9H17NO2S3
Molecular Weight267.44 g/mol
Exact Mass267.04
IUPAC Namebutyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
SMILESCCCCN(C(=S)S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S3/c1-2-3-5-10(9(13)14)8-4-6-15(11,12)7-8/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyCRCWESIXSDXEQV-MRVPVSSYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 4203006
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645

Frequently Asked Questions

What is the IUPAC name of butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid?
The IUPAC name of butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid (CID 51496105) is butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid.
What is the SMILES notation for butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid?
The canonical SMILES for butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid is CCCCN(C(=S)S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid?
The InChIKey is CRCWESIXSDXEQV-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO2S3/c1-2-3-5-10(9(13)14)8-4-6-15(11,12)7-8/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid?
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid has a molecular weight of 267.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid is sourced from PubChem (CID 51496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).