7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C20H34O2S2 — CID 23317559

IUPAC7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C2CCC(S2)C1CSC1CCCCC1
InChIInChI=1S/C20H34O2S2/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)24-19)14-23-15-8-4-3-5-9-15/h15-19H,1-14H2,(H,21,22)
InChIKeyUIZXVDNHPJEHMY-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.99
Rot. Bonds10

About 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 23317559) has the molecular formula C20H34O2S2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID23317559
Molecular FormulaC20H34O2S2
Molecular Weight370.62 g/mol
Exact Mass370.20
IUPAC Name7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C2CCC(S2)C1CSC1CCCCC1
InChIInChI=1S/C20H34O2S2/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)24-19)14-23-15-8-4-3-5-9-15/h15-19H,1-14H2,(H,21,22)
InChIKeyUIZXVDNHPJEHMY-UHFFFAOYSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353113
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
3-cycloheptylsulfanylpropanoic acid
CID 82926098
(Z)-7-[(1R,2R,3S,4S)-3-(4-hydroxybutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353006
7-[(1S,2S,5R)-2-cyclohexyl-5-hydroxycyclopentyl]heptanoic acid
CID 102007417
8-cyclobutyloctanoic acid
CID 72551210
11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
CID 10565022
12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
CID 67740189
11-(3-deuteriocycloheptyl)undecanoic acid
CID 10731719

Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 23317559) is 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCCC1C2CCC(S2)C1CSC1CCCCC1.
What is the InChIKey of 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is UIZXVDNHPJEHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2S2/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)24-19)14-23-15-8-4-3-5-9-15/h15-19H,1-14H2,(H,21,22).
What are the key properties of 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 370.62 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 23317559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).