1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid

C15H22O4S3 — CID 139352090

IUPAC1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(SC(=S)SC2(C(=O)O)CCCCC2)CCCCC1
InChIInChI=1S/C15H22O4S3/c16-11(17)14(7-3-1-4-8-14)21-13(20)22-15(12(18)19)9-5-2-6-10-15/h1-10H2,(H,16,17)(H,18,19)
InChIKeyUZWOALHSVWFBCL-UHFFFAOYSA-N
MW362.54 g/mol
LogP4.31
Rot. Bonds4

About 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid

1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 139352090) has the molecular formula C15H22O4S3 and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid
PubChem CID139352090
Molecular FormulaC15H22O4S3
Molecular Weight362.54 g/mol
Exact Mass362.07
IUPAC Name1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(SC(=S)SC2(C(=O)O)CCCCC2)CCCCC1
InChIInChI=1S/C15H22O4S3/c16-11(17)14(7-3-1-4-8-14)21-13(20)22-15(12(18)19)9-5-2-6-10-15/h1-10H2,(H,16,17)(H,18,19)
InChIKeyUZWOALHSVWFBCL-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 61342373
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
sodium;cyclohexanone;1-(diethylcarbamothioylsulfanyl)cyclohexane-1-carboxylic acid;N,N-diethylethanethioamide;methane;hydroxide;hydrochloride
CID 159417587
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926
1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
1-aminocyclohenicosane-1-carboxylic acid
CID 101359672
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid (CID 139352090) is 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid is O=C(O)C1(SC(=S)SC2(C(=O)O)CCCCC2)CCCCC1.
What is the InChIKey of 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is UZWOALHSVWFBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S3/c16-11(17)14(7-3-1-4-8-14)21-13(20)22-15(12(18)19)9-5-2-6-10-15/h1-10H2,(H,16,17)(H,18,19).
What are the key properties of 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid?
1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 362.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxycyclohexyl)sulfanylcarbothioylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139352090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).