3-methylthiazepane

C6H13NS — CID 174957402

IUPAC3-methylthiazepane
SMILESCC1CCCCSN1
InChIInChI=1S/C6H13NS/c1-6-4-2-3-5-8-7-6/h6-7H,2-5H2,1H3
InChIKeyWRGIXODHMVVUSR-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.80
Rot. Bonds

About 3-methylthiazepane

3-methylthiazepane (PubChem CID 174957402) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-methylthiazepane.

Molecular Properties

Compound Name3-methylthiazepane
PubChem CID174957402
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-methylthiazepane
SMILESCC1CCCCSN1
InChIInChI=1S/C6H13NS/c1-6-4-2-3-5-8-7-6/h6-7H,2-5H2,1H3
InChIKeyWRGIXODHMVVUSR-UHFFFAOYSA-N
XLogP1.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpiperidine
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methane;2-methylpiperidine
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(2S)-2-methylazocane
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(2S)-2-methylpiperidine;(2S)-2-methylpyrrolidine
CID 164977059
(2R)-2-methylazonane
CID 89251055
2,4-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine
CID 117228054
(2R,6S)-2,6-dimethylpiperidine;hydrochloride
CID 6420071
2-methylpyrrolidine
CID 13003
2-methylpyrrolidine
CID 142041388
(2R,7S)-2,7-dimethylazocane
CID 146199429
3,5-dimethylthiazinane
CID 153380610
2,5-dimethyl-1,2,6-thiadiazinane
CID 68732880

Frequently Asked Questions

What is the IUPAC name of 3-methylthiazepane?
The IUPAC name of 3-methylthiazepane (CID 174957402) is 3-methylthiazepane.
What is the SMILES notation for 3-methylthiazepane?
The canonical SMILES for 3-methylthiazepane is CC1CCCCSN1.
What is the InChIKey of 3-methylthiazepane?
The InChIKey is WRGIXODHMVVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6-4-2-3-5-8-7-6/h6-7H,2-5H2,1H3.
What are the key properties of 3-methylthiazepane?
3-methylthiazepane has a molecular weight of 131.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylthiazepane is sourced from PubChem (CID 174957402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).