4,4-dimethylthiepane

C8H16S — CID 59917759

IUPAC4,4-dimethylthiepane
SMILESCC1(C)CCCSCC1
InChIInChI=1S/C8H16S/c1-8(2)4-3-6-9-7-5-8/h3-7H2,1-2H3
InChIKeyWRCQALZAPBBKPS-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.93
Rot. Bonds

About 4,4-dimethylthiepane

4,4-dimethylthiepane (PubChem CID 59917759) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 4,4-dimethylthiepane.

Molecular Properties

Compound Name4,4-dimethylthiepane
PubChem CID59917759
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name4,4-dimethylthiepane
SMILESCC1(C)CCCSCC1
InChIInChI=1S/C8H16S/c1-8(2)4-3-6-9-7-5-8/h3-7H2,1-2H3
InChIKeyWRCQALZAPBBKPS-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylthiepane?
The IUPAC name of 4,4-dimethylthiepane (CID 59917759) is 4,4-dimethylthiepane.
What is the SMILES notation for 4,4-dimethylthiepane?
The canonical SMILES for 4,4-dimethylthiepane is CC1(C)CCCSCC1.
What is the InChIKey of 4,4-dimethylthiepane?
The InChIKey is WRCQALZAPBBKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-8(2)4-3-6-9-7-5-8/h3-7H2,1-2H3.
What are the key properties of 4,4-dimethylthiepane?
4,4-dimethylthiepane has a molecular weight of 144.28 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylthiepane is sourced from PubChem (CID 59917759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).