3,4,5,6,7,8-hexahydronaphthalene-2-thiol

C10H14S — CID 130336361

IUPAC3,4,5,6,7,8-hexahydronaphthalene-2-thiol
SMILESSC1=CC2=C(CCCC2)CC1
InChIInChI=1S/C10H14S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h7,11H,1-6H2
InChIKeyVTZMDYSCPFTDHE-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.46
Rot. Bonds

About 3,4,5,6,7,8-hexahydronaphthalene-2-thiol

3,4,5,6,7,8-hexahydronaphthalene-2-thiol (PubChem CID 130336361) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydronaphthalene-2-thiol.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydronaphthalene-2-thiol
PubChem CID130336361
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name3,4,5,6,7,8-hexahydronaphthalene-2-thiol
SMILESSC1=CC2=C(CCCC2)CC1
InChIInChI=1S/C10H14S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h7,11H,1-6H2
InChIKeyVTZMDYSCPFTDHE-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydronaphthalene-2-thiol?
The IUPAC name of 3,4,5,6,7,8-hexahydronaphthalene-2-thiol (CID 130336361) is 3,4,5,6,7,8-hexahydronaphthalene-2-thiol.
What is the SMILES notation for 3,4,5,6,7,8-hexahydronaphthalene-2-thiol?
The canonical SMILES for 3,4,5,6,7,8-hexahydronaphthalene-2-thiol is SC1=CC2=C(CCCC2)CC1.
What is the InChIKey of 3,4,5,6,7,8-hexahydronaphthalene-2-thiol?
The InChIKey is VTZMDYSCPFTDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h7,11H,1-6H2.
What are the key properties of 3,4,5,6,7,8-hexahydronaphthalene-2-thiol?
3,4,5,6,7,8-hexahydronaphthalene-2-thiol has a molecular weight of 166.29 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydronaphthalene-2-thiol is sourced from PubChem (CID 130336361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).