6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine

C13H22OS — CID 142050665

IUPAC6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine
SMILESCC1=CCCCCS1.CC1=CCCCO1
InChIInChI=1S/C7H12S.C6H10O/c1-7-5-3-2-4-6-8-7;1-6-4-2-3-5-7-6/h5H,2-4,6H2,1H3;4H,2-3,5H2,1H3
InChIKeyZRLFWNPCVWSXFT-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.51
Rot. Bonds

About 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine

6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine (PubChem CID 142050665) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine.

Molecular Properties

Compound Name6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine
PubChem CID142050665
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine
SMILESCC1=CCCCCS1.CC1=CCCCO1
InChIInChI=1S/C7H12S.C6H10O/c1-7-5-3-2-4-6-8-7;1-6-4-2-3-5-7-6/h5H,2-4,6H2,1H3;4H,2-3,5H2,1H3
InChIKeyZRLFWNPCVWSXFT-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2Z)-2-[2-(methylsulfanyl)propylidene]oxepane
CID 11819785
3-Butoxy-1-ethylsulfanyl-5,5-dimethylhex-3-ene
CID 88826520
2-[(Z)-5-methoxyhex-4-enyl]-6-methyl-4H-thiopyran
CID 135215677
2-Hexylsulfanyl-1-methoxycyclohexa-1,3-diene
CID 138723631
6-methyl-3,4-dihydro-2H-thiopyran;7-methyl-2,3,4,5-tetrahydrooxepine
CID 142050873
2,2-dimethylthiepane;6-methyl-3,4-dihydro-2H-pyran
CID 142050979
6-methyl-3,4-dihydro-2H-pyran;6-methyl-3,4-dihydro-2H-thiopyran
CID 142051048
(E)-2-[2-[(E)-but-2-en-2-yl]oxyethylsulfanyl]pent-2-ene
CID 154968497
4-Butylsulfanyl-1-methoxycyclohexene
CID 167132397
(2E)-2-butylidene-5-methylidene-1,4-oxathiepane
CID 173805487
(2Z)-3-ethyl-3-methyl-2-propylidene-1,4-oxathiane
CID 10631428
(2Z)-2-butylidene-3-ethyl-3-methyl-1,4-oxathiane
CID 10655667

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine?
The IUPAC name of 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine (CID 142050665) is 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine.
What is the SMILES notation for 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine?
The canonical SMILES for 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine is CC1=CCCCCS1.CC1=CCCCO1.
What is the InChIKey of 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine?
The InChIKey is ZRLFWNPCVWSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S.C6H10O/c1-7-5-3-2-4-6-8-7;1-6-4-2-3-5-7-6/h5H,2-4,6H2,1H3;4H,2-3,5H2,1H3.
What are the key properties of 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine?
6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine has a molecular weight of 226.38 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,4-dihydro-2H-pyran;7-methyl-2,3,4,5-tetrahydrothiepine is sourced from PubChem (CID 142050665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).