(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine

C19H31NS — CID 170522653

IUPAC(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine
SMILESCc1nc(C(C)C)c2c(c1C)S[C@H](C)[C@H](C)CC2C(C)C
InChIInChI=1S/C19H31NS/c1-10(2)16-9-12(5)15(8)21-19-13(6)14(7)20-18(11(3)4)17(16)19/h10-12,15-16H,9H2,1-8H3/t12-,15-,16?/m1/s1
InChIKeyRIIDPNIZTVJGMX-CEPMMTIFSA-N
MW305.53 g/mol
LogP6.08
Rot. Bonds2

About (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine

(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine (PubChem CID 170522653) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine
PubChem CID170522653
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine
SMILESCc1nc(C(C)C)c2c(c1C)S[C@H](C)[C@H](C)CC2C(C)C
InChIInChI=1S/C19H31NS/c1-10(2)16-9-12(5)15(8)21-19-13(6)14(7)20-18(11(3)4)17(16)19/h10-12,15-16H,9H2,1-8H3/t12-,15-,16?/m1/s1
InChIKeyRIIDPNIZTVJGMX-CEPMMTIFSA-N
XLogP6.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-tetrahydrothiepino[3,2-c]pyridine?
The IUPAC name of (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine (CID 170522653) is (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine.
What is the SMILES notation for (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine?
The canonical SMILES for (2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine is Cc1nc(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-tetrahydrothiepino[3,2-c]pyridine?
The InChIKey is RIIDPNIZTVJGMX-CEPMMTIFSA-N. The full InChI is InChI=1S/C19H31NS/c1-10(2)16-9-12(5)15(8)21-19-13(6)14(7)20-18(11(3)4)17(16)19/h10-12,15-16H,9H2,1-8H3/t12-,15-,16?/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-tetrahydrothiepino[3,2-c]pyridine?
(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydrothiepino[3,2-c]pyridine has a molecular weight of 305.53 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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-tetrahydrothiepino[3,2-c]pyridine is sourced from PubChem (CID 170522653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).