(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane

C15H30S — CID 59907647

IUPAC(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane
SMILESCC1C[C@@H](C(C)C)C[C@@H](C(C)(C)C)SC1C
InChIInChI=1S/C15H30S/c1-10(2)13-8-11(3)12(4)16-14(9-13)15(5,6)7/h10-14H,8-9H2,1-7H3/t11?,12?,13-,14+/m1/s1
InChIKeyGHMLRIPRWINTQR-PQAZSJQKSA-N
MW242.47 g/mol
LogP5.22
Rot. Bonds1

About (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane

(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane (PubChem CID 59907647) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane.

Molecular Properties

Compound Name(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane
PubChem CID59907647
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane
SMILESCC1C[C@@H](C(C)C)C[C@@H](C(C)(C)C)SC1C
InChIInChI=1S/C15H30S/c1-10(2)13-8-11(3)12(4)16-14(9-13)15(5,6)7/h10-14H,8-9H2,1-7H3/t11?,12?,13-,14+/m1/s1
InChIKeyGHMLRIPRWINTQR-PQAZSJQKSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane?
The IUPAC name of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane (CID 59907647) is (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane.
What is the SMILES notation for (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane?
The canonical SMILES for (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane is CC1C[C@@H](C(C)C)C[C@@H](C(C)(C)C)SC1C.
What is the InChIKey of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane?
The InChIKey is GHMLRIPRWINTQR-PQAZSJQKSA-N. The full InChI is InChI=1S/C15H30S/c1-10(2)13-8-11(3)12(4)16-14(9-13)15(5,6)7/h10-14H,8-9H2,1-7H3/t11?,12?,13-,14+/m1/s1.
What are the key properties of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane?
(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane has a molecular weight of 242.47 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-ylthiepane is sourced from PubChem (CID 59907647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).