2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine

C15H20OS — CID 142184127

IUPAC2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine
SMILESCOC1=CC=CC(C2=C(C)CCC=C(C)S2)C1
InChIInChI=1S/C15H20OS/c1-11-6-4-7-12(2)17-15(11)13-8-5-9-14(10-13)16-3/h5,7-9,13H,4,6,10H2,1-3H3
InChIKeyKLWVKTLQPYPZTR-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.80
Rot. Bonds2

About 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine

2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine (PubChem CID 142184127) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine.

Molecular Properties

Compound Name2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine
PubChem CID142184127
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine
SMILESCOC1=CC=CC(C2=C(C)CCC=C(C)S2)C1
InChIInChI=1S/C15H20OS/c1-11-6-4-7-12(2)17-15(11)13-8-5-9-14(10-13)16-3/h5,7-9,13H,4,6,10H2,1-3H3
InChIKeyKLWVKTLQPYPZTR-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123600663
4-Methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 142053211
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
CID 146424210

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine?
The IUPAC name of 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine (CID 142184127) is 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine.
What is the SMILES notation for 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine?
The canonical SMILES for 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine is COC1=CC=CC(C2=C(C)CCC=C(C)S2)C1.
What is the InChIKey of 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine?
The InChIKey is KLWVKTLQPYPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-11-6-4-7-12(2)17-15(11)13-8-5-9-14(10-13)16-3/h5,7-9,13H,4,6,10H2,1-3H3.
What are the key properties of 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine?
2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine has a molecular weight of 248.39 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine is sourced from PubChem (CID 142184127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).