(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide

C10H12O2S — CID 840171

IUPAC(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESC[C@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H12O2S/c1-8-6-7-13(11,12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyRPAVCRAYQMOMIE-QMMMGPOBSA-N
MW196.27 g/mol
LogP1.97
Rot. Bonds

About (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide

(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 840171) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID840171
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESC[C@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H12O2S/c1-8-6-7-13(11,12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyRPAVCRAYQMOMIE-QMMMGPOBSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 59097098
4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
CID 143356879
N-(2,4-dimethylcyclohexyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63995270
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
4-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 177472438
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
CID 59108983
N-(3-ethyl-2-methylcyclopentyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 64921552
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43757070
N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81390967

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 840171) is (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide is C[C@H]1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is RPAVCRAYQMOMIE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8-6-7-13(11,12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 196.27 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 840171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).