(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine

C16H22S — CID 163902094

IUPAC(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine
SMILESCC1=C(C2=CCCC=C2)S[C@@H](C2CC2)CCC1
InChIInChI=1S/C16H22S/c1-12-6-5-9-15(13-10-11-13)17-16(12)14-7-3-2-4-8-14/h3,7-8,13,15H,2,4-6,9-11H2,1H3/t15-/m1/s1
InChIKeyQKSZLKIIKWSNGA-OAHLLOKOSA-N
MW246.42 g/mol
LogP5.23
Rot. Bonds2

About (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine

(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine (PubChem CID 163902094) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine.

Molecular Properties

Compound Name(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine
PubChem CID163902094
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine
SMILESCC1=C(C2=CCCC=C2)S[C@@H](C2CC2)CCC1
InChIInChI=1S/C16H22S/c1-12-6-5-9-15(13-10-11-13)17-16(12)14-7-3-2-4-8-14/h3,7-8,13,15H,2,4-6,9-11H2,1H3/t15-/m1/s1
InChIKeyQKSZLKIIKWSNGA-OAHLLOKOSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine?
The IUPAC name of (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine (CID 163902094) is (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine.
What is the SMILES notation for (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine?
The canonical SMILES for (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine is CC1=C(C2=CCCC=C2)S[C@@H](C2CC2)CCC1.
What is the InChIKey of (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine?
The InChIKey is QKSZLKIIKWSNGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22S/c1-12-6-5-9-15(13-10-11-13)17-16(12)14-7-3-2-4-8-14/h3,7-8,13,15H,2,4-6,9-11H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine?
(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine has a molecular weight of 246.42 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine is sourced from PubChem (CID 163902094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).