2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane

C20H36S3 — CID 22899112

IUPAC2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane
SMILESCC(CCCCCCC1CS1)(CCCC1CS1)CCCC1CS1
InChIInChI=1S/C20H36S3/c1-20(12-6-9-18-15-22-18,13-7-10-19-16-23-19)11-5-3-2-4-8-17-14-21-17/h17-19H,2-16H2,1H3
InChIKeyVDCBXIROVBKFEP-UHFFFAOYSA-N
MW372.71 g/mol
LogP7.02
Rot. Bonds15

About 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane

2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane (PubChem CID 22899112) has the molecular formula C20H36S3 and a molecular weight of 372.71 g/mol. Its IUPAC name is 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane.

Molecular Properties

Compound Name2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane
PubChem CID22899112
Molecular FormulaC20H36S3
Molecular Weight372.71 g/mol
Exact Mass372.20
IUPAC Name2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane
SMILESCC(CCCCCCC1CS1)(CCCC1CS1)CCCC1CS1
InChIInChI=1S/C20H36S3/c1-20(12-6-9-18-15-22-18,13-7-10-19-16-23-19)11-5-3-2-4-8-17-14-21-17/h17-19H,2-16H2,1H3
InChIKeyVDCBXIROVBKFEP-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.71
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4,4-dimethyl-10-(thiiran-2-yl)decyl]thiirane
CID 22899111
3-(11,11-dimethyldodecyl)dithiolane
CID 59717736
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
(5-ethyl-5-methylheptyl)cyclopropane
CID 123293142
5-butyl-5-methylpentadecane
CID 174700907
4-pentyl-1,3-dithiolane
CID 174302072
2-nonylthietane
CID 21487379
4,11-dimethyl-11-propyltetradecan-4-amine
CID 155476755
2-methyl-2-[2-(thiiran-2-yl)ethyl]thiirane
CID 87692171
5-decyl-1,3-thiazolidine
CID 175294789
dimethyl-[2-(thiiran-2-yl)ethyl]borane
CID 20653692

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane?
The IUPAC name of 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane (CID 22899112) is 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane.
What is the SMILES notation for 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane?
The canonical SMILES for 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane is CC(CCCCCCC1CS1)(CCCC1CS1)CCCC1CS1.
What is the InChIKey of 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane?
The InChIKey is VDCBXIROVBKFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S3/c1-20(12-6-9-18-15-22-18,13-7-10-19-16-23-19)11-5-3-2-4-8-17-14-21-17/h17-19H,2-16H2,1H3.
What are the key properties of 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane?
2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane has a molecular weight of 372.71 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-10-(thiiran-2-yl)-4-[3-(thiiran-2-yl)propyl]decyl]thiirane is sourced from PubChem (CID 22899112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).