4,4-dimethyl-7-methylsulfanylazepine

C9H13NS — CID 143885496

IUPAC4,4-dimethyl-7-methylsulfanylazepine
SMILESCSC1=NC=CC(C)(C)C=C1
InChIInChI=1S/C9H13NS/c1-9(2)5-4-8(11-3)10-7-6-9/h4-7H,1-3H3
InChIKeyVRTYZQIRZAEEFU-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.86
Rot. Bonds

About 4,4-dimethyl-7-methylsulfanylazepine

4,4-dimethyl-7-methylsulfanylazepine (PubChem CID 143885496) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4,4-dimethyl-7-methylsulfanylazepine.

Molecular Properties

Compound Name4,4-dimethyl-7-methylsulfanylazepine
PubChem CID143885496
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4,4-dimethyl-7-methylsulfanylazepine
SMILESCSC1=NC=CC(C)(C)C=C1
InChIInChI=1S/C9H13NS/c1-9(2)5-4-8(11-3)10-7-6-9/h4-7H,1-3H3
InChIKeyVRTYZQIRZAEEFU-UHFFFAOYSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydro-1,3-thiazole
CID 11542847
4-Methyl-4-methylsulfanylazepine
CID 138721240
ethane;ethenyl (Z)-N-ethenylpent-2-enimidothioate
CID 143891117
ethenyl (E)-N-ethenylhex-2-enimidothioate;2-methylpropane
CID 143891680
ethane;ethenyl (E)-N-ethenylhex-2-enimidothioate
CID 143891713
4-methyl-7-methylsulfanyl-4H-azepine
CID 144617439
7-methyl-4-methylsulfanyl-4H-azepine
CID 167149974
(Z)-4-methylsulfanyl-N-[(Z)-prop-1-enyl]pent-3-en-2-imine
CID 141864708
5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine
CID 143115900
ethenyl (Z)-N-ethenylpent-2-enimidothioate
CID 143891118
ethenyl (E)-N-ethenylhex-2-enimidothioate
CID 143891681

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-methylsulfanylazepine?
The IUPAC name of 4,4-dimethyl-7-methylsulfanylazepine (CID 143885496) is 4,4-dimethyl-7-methylsulfanylazepine.
What is the SMILES notation for 4,4-dimethyl-7-methylsulfanylazepine?
The canonical SMILES for 4,4-dimethyl-7-methylsulfanylazepine is CSC1=NC=CC(C)(C)C=C1.
What is the InChIKey of 4,4-dimethyl-7-methylsulfanylazepine?
The InChIKey is VRTYZQIRZAEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(2)5-4-8(11-3)10-7-6-9/h4-7H,1-3H3.
What are the key properties of 4,4-dimethyl-7-methylsulfanylazepine?
4,4-dimethyl-7-methylsulfanylazepine has a molecular weight of 167.28 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-methylsulfanylazepine is sourced from PubChem (CID 143885496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).