O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate

C10H16OS2 — CID 11096035

IUPACO-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate
SMILESCSC(=S)OCC12CCCCC1C2
InChIInChI=1S/C10H16OS2/c1-13-9(12)11-7-10-5-3-2-4-8(10)6-10/h8H,2-7H2,1H3
InChIKeyLPZOTXNQFDAOBR-UHFFFAOYSA-N
MW216.37 g/mol
LogP3.23
Rot. Bonds2

About O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate

O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate (PubChem CID 11096035) has the molecular formula C10H16OS2 and a molecular weight of 216.37 g/mol. Its IUPAC name is O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate
PubChem CID11096035
Molecular FormulaC10H16OS2
Molecular Weight216.37 g/mol
Exact Mass216.06
IUPAC NameO-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate
SMILESCSC(=S)OCC12CCCCC1C2
InChIInChI=1S/C10H16OS2/c1-13-9(12)11-7-10-5-3-2-4-8(10)6-10/h8H,2-7H2,1H3
InChIKeyLPZOTXNQFDAOBR-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate with MolForge

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Related Compounds

7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-amine
CID 121204312
2-(1-bicyclo[3.1.0]hexanyl)ethanamine
CID 21391834
3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate
CID 11806545
1-(iodomethyl)bicyclo[3.1.0]hexane
CID 147683583
O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate
CID 10437094
3-(1-bicyclo[3.1.0]hexanyl)propan-1-ol
CID 90022517
3-(1-bicyclo[3.1.0]hexanyl)propan-1-amine
CID 21392679
[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 129497472
2-(1-cyclohexylcyclohexyl)ethanol
CID 174399046
2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol
CID 59877546
1-cyclohexyl-1-(3-methoxypropyl)cyclohexane
CID 142637156
1-butyl-1-cycloheptylcycloheptane
CID 140610618

Frequently Asked Questions

What is the IUPAC name of O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate?
The IUPAC name of O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate (CID 11096035) is O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate is CSC(=S)OCC12CCCCC1C2.
What is the InChIKey of O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate?
The InChIKey is LPZOTXNQFDAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS2/c1-13-9(12)11-7-10-5-3-2-4-8(10)6-10/h8H,2-7H2,1H3.
What are the key properties of O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate?
O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate has a molecular weight of 216.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-bicyclo[4.1.0]heptanylmethyl) methylsulfanylmethanethioate is sourced from PubChem (CID 11096035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).