1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene

C16H28OS — CID 91362396

IUPAC1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)CSC(C)(C)C1=CC=C(OC(C)C)CC1
InChIInChI=1S/C16H28OS/c1-12(2)11-18-16(5,6)14-7-9-15(10-8-14)17-13(3)4/h7,9,12-13H,8,10-11H2,1-6H3
InChIKeyXCRQNHBWKOWIJK-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.18
Rot. Bonds6

About 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene

1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 91362396) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene
PubChem CID91362396
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)CSC(C)(C)C1=CC=C(OC(C)C)CC1
InChIInChI=1S/C16H28OS/c1-12(2)11-18-16(5,6)14-7-9-15(10-8-14)17-13(3)4/h7,9,12-13H,8,10-11H2,1-6H3
InChIKeyXCRQNHBWKOWIJK-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-Ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
CID 91234719
5-(1-Cyclohexyloxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123375373
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
CID 142030878
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
CID 142030879

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene (CID 91362396) is 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene is CC(C)CSC(C)(C)C1=CC=C(OC(C)C)CC1.
What is the InChIKey of 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is XCRQNHBWKOWIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-12(2)11-18-16(5,6)14-7-9-15(10-8-14)17-13(3)4/h7,9,12-13H,8,10-11H2,1-6H3.
What are the key properties of 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene?
1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 268.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 91362396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).