cyclohexylsulfanylmethanethioic S-acid

C7H12OS2 — CID 18471930

IUPACcyclohexylsulfanylmethanethioic S-acid
SMILESO=C(S)SC1CCCCC1
InChIInChI=1S/C7H12OS2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyGXFJITFORUUMHX-UHFFFAOYSA-N
MW176.31 g/mol
LogP3.10
Rot. Bonds1

About cyclohexylsulfanylmethanethioic S-acid

cyclohexylsulfanylmethanethioic S-acid (PubChem CID 18471930) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is cyclohexylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Namecyclohexylsulfanylmethanethioic S-acid
PubChem CID18471930
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Namecyclohexylsulfanylmethanethioic S-acid
SMILESO=C(S)SC1CCCCC1
InChIInChI=1S/C7H12OS2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyGXFJITFORUUMHX-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexylsulfanyl(propylsulfanyl)methanone
CID 13628234
Cyclohexylsulfanyl(methylsulfanyl)methanone
CID 14381898
pentylsulfanylmethanethioic S-acid
CID 17856081
hexylsulfanylmethanethioic S-acid
CID 17856084
Cyclohexylsulfanylmethanedithioic acid
CID 20467664
Cyclohexylsulfanylmethanethiol
CID 117033718
4-(Sulfanylmethyl)-1,3-dithian-2-one
CID 150758343
Cyclohexylsulfanylmethanethioate
CID 18471929

Frequently Asked Questions

What is the IUPAC name of cyclohexylsulfanylmethanethioic S-acid?
The IUPAC name of cyclohexylsulfanylmethanethioic S-acid (CID 18471930) is cyclohexylsulfanylmethanethioic S-acid.
What is the SMILES notation for cyclohexylsulfanylmethanethioic S-acid?
The canonical SMILES for cyclohexylsulfanylmethanethioic S-acid is O=C(S)SC1CCCCC1.
What is the InChIKey of cyclohexylsulfanylmethanethioic S-acid?
The InChIKey is GXFJITFORUUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9).
What are the key properties of cyclohexylsulfanylmethanethioic S-acid?
cyclohexylsulfanylmethanethioic S-acid has a molecular weight of 176.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfanylmethanethioic S-acid is sourced from PubChem (CID 18471930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).