ethane;3,3,4-trimethylthiane

C12H28S — CID 144627072

IUPACethane;3,3,4-trimethylthiane
SMILESCC.CC.CC1CCSCC1(C)C
InChIInChI=1S/C8H16S.2C2H6/c1-7-4-5-9-6-8(7,2)3;2*1-2/h7H,4-6H2,1-3H3;2*1-2H3
InChIKeyDFRDREBKQWBIOI-UHFFFAOYSA-N
MW204.42 g/mol
LogP4.84
Rot. Bonds

About ethane;3,3,4-trimethylthiane

ethane;3,3,4-trimethylthiane (PubChem CID 144627072) has the molecular formula C12H28S and a molecular weight of 204.42 g/mol. Its IUPAC name is ethane;3,3,4-trimethylthiane.

Molecular Properties

Compound Nameethane;3,3,4-trimethylthiane
PubChem CID144627072
Molecular FormulaC12H28S
Molecular Weight204.42 g/mol
Exact Mass204.19
IUPAC Nameethane;3,3,4-trimethylthiane
SMILESCC.CC.CC1CCSCC1(C)C
InChIInChI=1S/C8H16S.2C2H6/c1-7-4-5-9-6-8(7,2)3;2*1-2/h7H,4-6H2,1-3H3;2*1-2H3
InChIKeyDFRDREBKQWBIOI-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3,4-trimethylthiolane
CID 66729923
3,3-dimethylthiepan-4-amine
CID 142226260
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
(2S)-1,1,2-trimethylcyclobutane
CID 59954523
ethane;3,3,4-trimethyloxane
CID 145166291
N-(3-methylcyclohexyl)thian-4-amine
CID 43428241
(2R)-1,1,2,5,5-pentamethylcyclohexane
CID 147149776
1,1,2-trimethylcycloundecane
CID 544748
N-(3,3-dimethylcyclobutyl)thian-4-amine
CID 115021835
3,3-difluorothiolane;ethane
CID 170752732
(3S)-3-methylthiolane
CID 58024233
N-(3-methylcyclohexyl)thiolan-3-amine
CID 43317743

Frequently Asked Questions

What is the IUPAC name of ethane;3,3,4-trimethylthiane?
The IUPAC name of ethane;3,3,4-trimethylthiane (CID 144627072) is ethane;3,3,4-trimethylthiane.
What is the SMILES notation for ethane;3,3,4-trimethylthiane?
The canonical SMILES for ethane;3,3,4-trimethylthiane is CC.CC.CC1CCSCC1(C)C.
What is the InChIKey of ethane;3,3,4-trimethylthiane?
The InChIKey is DFRDREBKQWBIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S.2C2H6/c1-7-4-5-9-6-8(7,2)3;2*1-2/h7H,4-6H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3,3,4-trimethylthiane?
ethane;3,3,4-trimethylthiane has a molecular weight of 204.42 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,4-trimethylthiane is sourced from PubChem (CID 144627072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).