O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate

C5H10OS3 — CID 139386773

IUPACO-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate
SMILESCOC(=S)SC(C)(C)S
InChIInChI=1S/C5H10OS3/c1-5(2,8)9-4(7)6-3/h8H,1-3H3
InChIKeyLLLFONUDNRLCQA-UHFFFAOYSA-N
MW182.33 g/mol
LogP2.32
Rot. Bonds1

About O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate

O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate (PubChem CID 139386773) has the molecular formula C5H10OS3 and a molecular weight of 182.33 g/mol. Its IUPAC name is O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate
PubChem CID139386773
Molecular FormulaC5H10OS3
Molecular Weight182.33 g/mol
Exact Mass181.99
IUPAC NameO-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate
SMILESCOC(=S)SC(C)(C)S
InChIInChI=1S/C5H10OS3/c1-5(2,8)9-4(7)6-3/h8H,1-3H3
InChIKeyLLLFONUDNRLCQA-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate 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

N-methylmethanamine;O-methyl methylsulfanylmethanethioate
CID 172774796
O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate
CID 101453401
sodium methoxymethanedithioate
CID 23681518
O-methyl 2,2-difluoropropanethioate
CID 54135375
potassium tert-butylsulfanylmethanedithioic acid
CID 54601072
O-methyl [di(propan-2-yl)amino]sulfanylmethanethioate
CID 175152556
2-methylsulfanylpropane-2-thiol
CID 123824201
tert-butyl N-methylcarbamodithioate
CID 11744961
tert-butyl ethanedithioate
CID 160870150
O-methyl 2-ethylsulfanylethylsulfanylmethanethioate
CID 126992841
(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate
CID 58657868
3-methoxy-3-methylbutanethioamide
CID 123631110

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate?
The IUPAC name of O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate (CID 139386773) is O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate.
What is the SMILES notation for O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate?
The canonical SMILES for O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate is COC(=S)SC(C)(C)S.
What is the InChIKey of O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate?
The InChIKey is LLLFONUDNRLCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS3/c1-5(2,8)9-4(7)6-3/h8H,1-3H3.
What are the key properties of O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate?
O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate has a molecular weight of 182.33 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate is sourced from PubChem (CID 139386773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).