O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate

C12H19NO4S2 — CID 101441266

IUPACO-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(=O)N(CC1=COCO1)C(C)(C)C
InChIInChI=1S/C12H19NO4S2/c1-5-16-11(18)19-10(14)13(12(2,3)4)6-9-7-15-8-17-9/h7H,5-6,8H2,1-4H3
InChIKeyALTILCZBSPLEKM-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.11
Rot. Bonds3

About O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate

O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate (PubChem CID 101441266) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate
PubChem CID101441266
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC NameO-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(=O)N(CC1=COCO1)C(C)(C)C
InChIInChI=1S/C12H19NO4S2/c1-5-16-11(18)19-10(14)13(12(2,3)4)6-9-7-15-8-17-9/h7H,5-6,8H2,1-4H3
InChIKeyALTILCZBSPLEKM-UHFFFAOYSA-N
XLogP3.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(1,3-dioxol-4-yl)-2-oxopropanoate
CID 123706574
[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate
CID 87768375
ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine
CID 90659521
O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate
CID 11213604
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
ethyl 2-methyl-2-(oxetan-3-yl)propanoate
CID 170912678
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide
CID 70012247
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
CID 61002101
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705

Frequently Asked Questions

What is the IUPAC name of O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate (CID 101441266) is O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate is CCOC(=S)SC(=O)N(CC1=COCO1)C(C)(C)C.
What is the InChIKey of O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate?
The InChIKey is ALTILCZBSPLEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-5-16-11(18)19-10(14)13(12(2,3)4)6-9-7-15-8-17-9/h7H,5-6,8H2,1-4H3.
What are the key properties of O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate?
O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate has a molecular weight of 305.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [tert-butyl(1,3-dioxol-4-ylmethyl)carbamoyl]sulfanylmethanethioate is sourced from PubChem (CID 101441266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).