2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene

C13H22OS — CID 138723631

IUPAC2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene
SMILESCCCCCCSC1=C(OC)CCC=C1
InChIInChI=1S/C13H22OS/c1-3-4-5-8-11-15-13-10-7-6-9-12(13)14-2/h7,10H,3-6,8-9,11H2,1-2H3
InChIKeyRDUUJSQCPBLDEZ-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.51
Rot. Bonds7

About 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene

2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene (PubChem CID 138723631) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene
PubChem CID138723631
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene
SMILESCCCCCCSC1=C(OC)CCC=C1
InChIInChI=1S/C13H22OS/c1-3-4-5-8-11-15-13-10-7-6-9-12(13)14-2/h7,10H,3-6,8-9,11H2,1-2H3
InChIKeyRDUUJSQCPBLDEZ-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene (CID 138723631) is 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene is CCCCCCSC1=C(OC)CCC=C1.
What is the InChIKey of 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene?
The InChIKey is RDUUJSQCPBLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-3-4-5-8-11-15-13-10-7-6-9-12(13)14-2/h7,10H,3-6,8-9,11H2,1-2H3.
What are the key properties of 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene?
2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene has a molecular weight of 226.38 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-1-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 138723631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).