1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid

C16H20O2S — CID 117443077

IUPAC1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)CCCS3)CCCCC1
InChIInChI=1S/C16H20O2S/c17-15(18)16(8-2-1-3-9-16)13-6-7-14-12(11-13)5-4-10-19-14/h6-7,11H,1-5,8-10H2,(H,17,18)
InChIKeyCMMKQGVEVMOXRV-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.01
Rot. Bonds2

About 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid

1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid (PubChem CID 117443077) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
PubChem CID117443077
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)CCCS3)CCCCC1
InChIInChI=1S/C16H20O2S/c17-15(18)16(8-2-1-3-9-16)13-6-7-14-12(11-13)5-4-10-19-14/h6-7,11H,1-5,8-10H2,(H,17,18)
InChIKeyCMMKQGVEVMOXRV-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-(2,3-dihydro-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117367919
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)cyclohexane-1-carboxylic acid
CID 117435901
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117438550
1-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)cyclohexane-1-carboxylic acid
CID 117466068
1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid
CID 117373674
1-amino-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115189752
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
2-[1-(3,4-dihydro-2H-thiochromen-7-yl)cyclopropyl]acetic acid
CID 117374323
3,4-dihydro-2H-thiochromen-6-yl(piperidin-4-yl)methanone
CID 116916957

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid (CID 117443077) is 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2ccc3c(c2)CCCS3)CCCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid?
The InChIKey is CMMKQGVEVMOXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-15(18)16(8-2-1-3-9-16)13-6-7-14-12(11-13)5-4-10-19-14/h6-7,11H,1-5,8-10H2,(H,17,18).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid?
1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid has a molecular weight of 276.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117443077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).