3-tert-butyl-3-methylthiane

C10H20S — CID 123315525

IUPAC3-tert-butyl-3-methylthiane
SMILESCC(C)(C)C1(C)CCCSC1
InChIInChI=1S/C10H20S/c1-9(2,3)10(4)6-5-7-11-8-10/h5-8H2,1-4H3
InChIKeyVAIACCOCEAOSEZ-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.57
Rot. Bonds

About 3-tert-butyl-3-methylthiane

3-tert-butyl-3-methylthiane (PubChem CID 123315525) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 3-tert-butyl-3-methylthiane.

Molecular Properties

Compound Name3-tert-butyl-3-methylthiane
PubChem CID123315525
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name3-tert-butyl-3-methylthiane
SMILESCC(C)(C)C1(C)CCCSC1
InChIInChI=1S/C10H20S/c1-9(2,3)10(4)6-5-7-11-8-10/h5-8H2,1-4H3
InChIKeyVAIACCOCEAOSEZ-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2H-Thiopyran, 4-(1,1-dimethylethyl)tetrahydro-
CID 423307
2,4,4-Trimethylthiane
CID 21720055
2,2,4-Trimethylthiane
CID 21720163
3,3,5-Trimethylthiane
CID 21720059
Tetramethylthiane
CID 54205534
4-Tert-butylthian-1-ium
CID 58542117
Hexamethyldisilylthiane
CID 129673566
2,5-Ditert-butyl-4,6-dimethyl-1,3-dithiane
CID 303712
(2S)-2-tert-butylthiane
CID 5497081
1,5,5-Trimethyl-3-thiabicyclo[4.1.0]heptane
CID 13212214
1,2,4,4-Tetramethylthian-1-ium
CID 21720054
1,3,3,5-Tetramethylthian-1-ium
CID 21720058

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-methylthiane?
The IUPAC name of 3-tert-butyl-3-methylthiane (CID 123315525) is 3-tert-butyl-3-methylthiane.
What is the SMILES notation for 3-tert-butyl-3-methylthiane?
The canonical SMILES for 3-tert-butyl-3-methylthiane is CC(C)(C)C1(C)CCCSC1.
What is the InChIKey of 3-tert-butyl-3-methylthiane?
The InChIKey is VAIACCOCEAOSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-9(2,3)10(4)6-5-7-11-8-10/h5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-3-methylthiane?
3-tert-butyl-3-methylthiane has a molecular weight of 172.34 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-methylthiane is sourced from PubChem (CID 123315525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).