(7-methyl-6-methylideneazepin-3-yl)methanethiol

C9H11NS — CID 91136918

IUPAC(7-methyl-6-methylideneazepin-3-yl)methanethiol
SMILESC=C1C=CC(CS)=CN=C1C
InChIInChI=1S/C9H11NS/c1-7-3-4-9(6-11)5-10-8(7)2/h3-5,11H,1,6H2,2H3
InChIKeyFDWRLKKBGGQYLY-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.39
Rot. Bonds1

About (7-methyl-6-methylideneazepin-3-yl)methanethiol

(7-methyl-6-methylideneazepin-3-yl)methanethiol (PubChem CID 91136918) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is (7-methyl-6-methylideneazepin-3-yl)methanethiol.

Molecular Properties

Compound Name(7-methyl-6-methylideneazepin-3-yl)methanethiol
PubChem CID91136918
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name(7-methyl-6-methylideneazepin-3-yl)methanethiol
SMILESC=C1C=CC(CS)=CN=C1C
InChIInChI=1S/C9H11NS/c1-7-3-4-9(6-11)5-10-8(7)2/h3-5,11H,1,6H2,2H3
InChIKeyFDWRLKKBGGQYLY-UHFFFAOYSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,1-Benzothiazepine
CID 23290975
1-[2-(Trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol
CID 163646818
Pyrrolobenzo[d]thiepine
CID 129739582
2,3-Dihydro-4,1-benzothiazepine
CID 19810500
4H-5,1-benzothiazocine
CID 70557698
1-(1-Azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol
CID 90727811
2-ethenyl-6-methyl-3H-azepine
CID 91168034
2,6-dimethyl-3H-azepine
CID 91384569
2-Ethyl-3-methylidene-6-prop-1-en-2-ylazepine
CID 123171632
2,4-Dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene
CID 123514901
3-methyl-4H-1-benzazepine
CID 123517892
1-[(4-Amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol
CID 123763763

Frequently Asked Questions

What is the IUPAC name of (7-methyl-6-methylideneazepin-3-yl)methanethiol?
The IUPAC name of (7-methyl-6-methylideneazepin-3-yl)methanethiol (CID 91136918) is (7-methyl-6-methylideneazepin-3-yl)methanethiol.
What is the SMILES notation for (7-methyl-6-methylideneazepin-3-yl)methanethiol?
The canonical SMILES for (7-methyl-6-methylideneazepin-3-yl)methanethiol is C=C1C=CC(CS)=CN=C1C.
What is the InChIKey of (7-methyl-6-methylideneazepin-3-yl)methanethiol?
The InChIKey is FDWRLKKBGGQYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-3-4-9(6-11)5-10-8(7)2/h3-5,11H,1,6H2,2H3.
What are the key properties of (7-methyl-6-methylideneazepin-3-yl)methanethiol?
(7-methyl-6-methylideneazepin-3-yl)methanethiol has a molecular weight of 165.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-6-methylideneazepin-3-yl)methanethiol is sourced from PubChem (CID 91136918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).