(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine

C20H32S — CID 170522482

IUPAC(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
SMILESCc1cc(C(C)C)c2c(c1C)S[C@H](C)[C@H](C)CC2C(C)C
InChIInChI=1S/C20H32S/c1-11(2)17-9-13(5)15(7)20-19(17)18(12(3)4)10-14(6)16(8)21-20/h9,11-12,14,16,18H,10H2,1-8H3/t14-,16-,18?/m1/s1
InChIKeyXAQMFHVHJZKCKO-CMCURQENSA-N
MW304.54 g/mol
LogP6.69
Rot. Bonds2

About (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine

(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine (PubChem CID 170522482) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Name(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
PubChem CID170522482
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
SMILESCc1cc(C(C)C)c2c(c1C)S[C@H](C)[C@H](C)CC2C(C)C
InChIInChI=1S/C20H32S/c1-11(2)17-9-13(5)15(7)20-19(17)18(12(3)4)10-14(6)16(8)21-20/h9,11-12,14,16,18H,10H2,1-8H3/t14-,16-,18?/m1/s1
InChIKeyXAQMFHVHJZKCKO-CMCURQENSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine with MolForge

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Related Compounds

(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine
CID 170522653
(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 170522826
(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine
CID 170522683
(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
CID 170522543
4,9-dimethyl-1,3-di(propan-2-yl)-2,3-dihydro-1H-phenalene
CID 147875383
(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine
CID 170522521
(2-methylcyclopropyl)-(2,4,5-trimethylphenyl)methanamine
CID 65422351
2,6-dicyclohexyl-3-methyl-5-propan-2-ylphenol
CID 3022568
1-(1-iodoethyl)-2,4,5-trimethylbenzene
CID 142348913
2-methyl-4-[2,4,6-tri(propan-2-yl)phenyl]cyclohexan-1-ol
CID 150844320
3,5-dimethyl-2-(3-methyl-4-propan-2-ylphenoxy)cyclohexan-1-ol
CID 64750920
1-(2,4-dimethyl-5-propan-2-ylphenyl)-2,4-dimethyl-5-propan-2-ylbenzene
CID 144517655

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
The IUPAC name of (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine (CID 170522482) is (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine.
What is the SMILES notation for (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
The canonical SMILES for (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine is Cc1cc(C(C)C)c2c(c1C)S[C@H](C)[C@H](C)CC2C(C)C.
What is the InChIKey of (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
The InChIKey is XAQMFHVHJZKCKO-CMCURQENSA-N. The full InChI is InChI=1S/C20H32S/c1-11(2)17-9-13(5)15(7)20-19(17)18(12(3)4)10-14(6)16(8)21-20/h9,11-12,14,16,18H,10H2,1-8H3/t14-,16-,18?/m1/s1.
What are the key properties of (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine has a molecular weight of 304.54 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine is sourced from PubChem (CID 170522482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).