4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine

C10H18S — CID 89305724

IUPAC4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine
SMILESCC1CCSC=C(C(C)C)C1
InChIInChI=1S/C10H18S/c1-8(2)10-6-9(3)4-5-11-7-10/h7-9H,4-6H2,1-3H3
InChIKeyUWUVNNIEXXOVBM-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.69
Rot. Bonds1

About 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine

4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine (PubChem CID 89305724) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine.

Molecular Properties

Compound Name4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine
PubChem CID89305724
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine
SMILESCC1CCSC=C(C(C)C)C1
InChIInChI=1S/C10H18S/c1-8(2)10-6-9(3)4-5-11-7-10/h7-9H,4-6H2,1-3H3
InChIKeyUWUVNNIEXXOVBM-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine?
The IUPAC name of 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine (CID 89305724) is 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine.
What is the SMILES notation for 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine?
The canonical SMILES for 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine is CC1CCSC=C(C(C)C)C1.
What is the InChIKey of 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine?
The InChIKey is UWUVNNIEXXOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-8(2)10-6-9(3)4-5-11-7-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine?
4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine has a molecular weight of 170.32 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-propan-2-yl-2,3,4,5-tetrahydrothiepine is sourced from PubChem (CID 89305724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).