7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione

C10H13NS3 — CID 142927906

IUPAC7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione
SMILESCN1C(=S)C=C2SCCCCC2C1=S
InChIInChI=1S/C10H13NS3/c1-11-9(12)6-8-7(10(11)13)4-2-3-5-14-8/h6-7H,2-5H2,1H3
InChIKeyHPCSELAOUYGZQT-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.00
Rot. Bonds

About 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione

7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione (PubChem CID 142927906) has the molecular formula C10H13NS3 and a molecular weight of 243.42 g/mol. Its IUPAC name is 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione.

Molecular Properties

Compound Name7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione
PubChem CID142927906
Molecular FormulaC10H13NS3
Molecular Weight243.42 g/mol
Exact Mass243.02
IUPAC Name7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione
SMILESCN1C(=S)C=C2SCCCCC2C1=S
InChIInChI=1S/C10H13NS3/c1-11-9(12)6-8-7(10(11)13)4-2-3-5-14-8/h6-7H,2-5H2,1H3
InChIKeyHPCSELAOUYGZQT-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
CID 142135452
3-ethyl-1-methyl-4-methylsulfanyl-3H-pyridine-2,6-dithione
CID 142927887
Ethane;6-methyl-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
CID 143080088
ethane;3-ethyl-4-ethylsulfanyl-1-methyl-3H-pyridine-2,6-dithione
CID 143080095
3-ethyl-4-ethylsulfanyl-1-methyl-3H-pyridine-2,6-dithione
CID 143080096

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione?
The IUPAC name of 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione (CID 142927906) is 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione.
What is the SMILES notation for 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione?
The canonical SMILES for 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione is CN1C(=S)C=C2SCCCCC2C1=S.
What is the InChIKey of 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione?
The InChIKey is HPCSELAOUYGZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS3/c1-11-9(12)6-8-7(10(11)13)4-2-3-5-14-8/h6-7H,2-5H2,1H3.
What are the key properties of 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione?
7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione has a molecular weight of 243.42 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,4,5,5a-tetrahydro-2H-thiepino[3,2-c]pyridine-6,8-dithione is sourced from PubChem (CID 142927906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).