4-butylsulfanyl-1-methoxycyclohexene

C11H20OS — CID 167132397

IUPAC4-butylsulfanyl-1-methoxycyclohexene
SMILESCCCCSC1CC=C(OC)CC1
InChIInChI=1S/C11H20OS/c1-3-4-9-13-11-7-5-10(12-2)6-8-11/h5,11H,3-4,6-9H2,1-2H3
InChIKeyITFLYRZQSRSRAW-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds5

About 4-butylsulfanyl-1-methoxycyclohexene

4-butylsulfanyl-1-methoxycyclohexene (PubChem CID 167132397) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-butylsulfanyl-1-methoxycyclohexene.

Molecular Properties

Compound Name4-butylsulfanyl-1-methoxycyclohexene
PubChem CID167132397
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4-butylsulfanyl-1-methoxycyclohexene
SMILESCCCCSC1CC=C(OC)CC1
InChIInChI=1S/C11H20OS/c1-3-4-9-13-11-7-5-10(12-2)6-8-11/h5,11H,3-4,6-9H2,1-2H3
InChIKeyITFLYRZQSRSRAW-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5,6,7,8-tetrahydro-1,4-benzoxathiine
CID 13618527
(2Z)-2-[2-(methylsulfanyl)propylidene]oxepane
CID 11819785
2,3,4,5,7,8,9,10-Octahydro-1,6-benzoxathiocine
CID 58183556
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-pyran;7-methyl-2,3,4,5-tetrahydrothiepine
CID 142050665
6-methyl-3,4-dihydro-2H-thiopyran;7-methyl-2,3,4,5-tetrahydrooxepine
CID 142050873
6-methyl-3,4-dihydro-2H-pyran;6-methyl-3,4-dihydro-2H-thiopyran
CID 142051048
(4-Methoxycyclohex-3-en-1-yl) thiocyanate
CID 143939753
4-(2-Methoxypropan-2-ylsulfanyl)cyclohexene
CID 154967025
1-Methoxy-2-methylsulfanylcyclohexene
CID 163863785

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-1-methoxycyclohexene?
The IUPAC name of 4-butylsulfanyl-1-methoxycyclohexene (CID 167132397) is 4-butylsulfanyl-1-methoxycyclohexene.
What is the SMILES notation for 4-butylsulfanyl-1-methoxycyclohexene?
The canonical SMILES for 4-butylsulfanyl-1-methoxycyclohexene is CCCCSC1CC=C(OC)CC1.
What is the InChIKey of 4-butylsulfanyl-1-methoxycyclohexene?
The InChIKey is ITFLYRZQSRSRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-4-9-13-11-7-5-10(12-2)6-8-11/h5,11H,3-4,6-9H2,1-2H3.
What are the key properties of 4-butylsulfanyl-1-methoxycyclohexene?
4-butylsulfanyl-1-methoxycyclohexene has a molecular weight of 200.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-1-methoxycyclohexene is sourced from PubChem (CID 167132397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).