7-methylidene-1,5-dithiocan-3-ol

C7H12OS2 — CID 22946761

IUPAC7-methylidene-1,5-dithiocan-3-ol
SMILESC=C1CSCC(O)CSC1
InChIInChI=1S/C7H12OS2/c1-6-2-9-4-7(8)5-10-3-6/h7-8H,1-5H2
InChIKeyJXCHFZJOTDIFBL-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.38
Rot. Bonds

About 7-methylidene-1,5-dithiocan-3-ol

7-methylidene-1,5-dithiocan-3-ol (PubChem CID 22946761) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 7-methylidene-1,5-dithiocan-3-ol.

Molecular Properties

Compound Name7-methylidene-1,5-dithiocan-3-ol
PubChem CID22946761
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name7-methylidene-1,5-dithiocan-3-ol
SMILESC=C1CSCC(O)CSC1
InChIInChI=1S/C7H12OS2/c1-6-2-9-4-7(8)5-10-3-6/h7-8H,1-5H2
InChIKeyJXCHFZJOTDIFBL-UHFFFAOYSA-N
XLogP1.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylidene-1,5-dithiocan-3-ol?
The IUPAC name of 7-methylidene-1,5-dithiocan-3-ol (CID 22946761) is 7-methylidene-1,5-dithiocan-3-ol.
What is the SMILES notation for 7-methylidene-1,5-dithiocan-3-ol?
The canonical SMILES for 7-methylidene-1,5-dithiocan-3-ol is C=C1CSCC(O)CSC1.
What is the InChIKey of 7-methylidene-1,5-dithiocan-3-ol?
The InChIKey is JXCHFZJOTDIFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6-2-9-4-7(8)5-10-3-6/h7-8H,1-5H2.
What are the key properties of 7-methylidene-1,5-dithiocan-3-ol?
7-methylidene-1,5-dithiocan-3-ol has a molecular weight of 176.31 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-1,5-dithiocan-3-ol is sourced from PubChem (CID 22946761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).