(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

C13H18O2S — CID 59108983

IUPAC(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESC[C@H]1[C@H](C)CS(=O)(=O)c2ccccc2[C@@H]1C
InChIInChI=1S/C13H18O2S/c1-9-8-16(14,15)13-7-5-4-6-12(13)11(3)10(9)2/h4-7,9-11H,8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyNPSMTNMRGQJCNE-OUAUKWLOSA-N
MW238.35 g/mol
LogP2.85
Rot. Bonds

About (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (PubChem CID 59108983) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
PubChem CID59108983
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESC[C@H]1[C@H](C)CS(=O)(=O)c2ccccc2[C@@H]1C
InChIInChI=1S/C13H18O2S/c1-9-8-16(14,15)13-7-5-4-6-12(13)11(3)10(9)2/h4-7,9-11H,8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyNPSMTNMRGQJCNE-OUAUKWLOSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide with MolForge

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Related Compounds

1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59097141
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
N,N-diethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 16638534
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylcyclohexan-1-amine
CID 65420282
3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 79451210
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 55211905
(1S,3R)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 58834632
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (CID 59108983) is (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is C[C@H]1[C@H](C)CS(=O)(=O)c2ccccc2[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is NPSMTNMRGQJCNE-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-8-16(14,15)13-7-5-4-6-12(13)11(3)10(9)2/h4-7,9-11H,8H2,1-3H3/t9-,10+,11-/m1/s1.
What are the key properties of (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 238.35 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 59108983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).