(8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine

C18H27NS — CID 170522573

IUPAC(8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine
SMILESCc1cc(C(C)C)c2c(n1)[C@H](C)[C@H](C)SC=C2C(C)C
InChIInChI=1S/C18H27NS/c1-10(2)15-8-12(5)19-18-13(6)14(7)20-9-16(11(3)4)17(15)18/h8-11,13-14H,1-7H3/t13-,14+/m1/s1
InChIKeyVEZQZZFKMKNPLQ-KGLIPLIRSA-N
MW289.49 g/mol
LogP5.75
Rot. Bonds2

About (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine

(8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine (PubChem CID 170522573) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine.

Molecular Properties

Compound Name(8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine
PubChem CID170522573
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name(8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine
SMILESCc1cc(C(C)C)c2c(n1)[C@H](C)[C@H](C)SC=C2C(C)C
InChIInChI=1S/C18H27NS/c1-10(2)15-8-12(5)19-18-13(6)14(7)20-9-16(11(3)4)17(15)18/h8-11,13-14H,1-7H3/t13-,14+/m1/s1
InChIKeyVEZQZZFKMKNPLQ-KGLIPLIRSA-N
XLogP5.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine?
The IUPAC name of (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine (CID 170522573) is (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine.
What is the SMILES notation for (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine?
The canonical SMILES for (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine is Cc1cc(C(C)C)c2c(n1)[C@H](C)[C@H](C)SC=C2C(C)C.
What is the InChIKey of (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine?
The InChIKey is VEZQZZFKMKNPLQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27NS/c1-10(2)15-8-12(5)19-18-13(6)14(7)20-9-16(11(3)4)17(15)18/h8-11,13-14H,1-7H3/t13-,14+/m1/s1.
What are the key properties of (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine?
(8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine has a molecular weight of 289.49 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-2,8,9-trimethyl-4,5-di(propan-2-yl)-8,9-dihydrothiepino[4,5-b]pyridine is sourced from PubChem (CID 170522573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).