1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene

C13H20OS — CID 146424210

IUPAC1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
SMILESC/C=C(\CCC)SC1=CC=C(OC)CC1
InChIInChI=1S/C13H20OS/c1-4-6-12(5-2)15-13-9-7-11(14-3)8-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+
InChIKeyDIMDRAAPPOXIQG-LFYBBSHMSA-N
MW224.37 g/mol
LogP4.63
Rot. Bonds5

About 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene

1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene (PubChem CID 146424210) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
PubChem CID146424210
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
SMILESC/C=C(\CCC)SC1=CC=C(OC)CC1
InChIInChI=1S/C13H20OS/c1-4-6-12(5-2)15-13-9-7-11(14-3)8-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+
InChIKeyDIMDRAAPPOXIQG-LFYBBSHMSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene (CID 146424210) is 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene is C/C=C(\CCC)SC1=CC=C(OC)CC1.
What is the InChIKey of 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene?
The InChIKey is DIMDRAAPPOXIQG-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-6-12(5-2)15-13-9-7-11(14-3)8-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+.
What are the key properties of 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene?
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene has a molecular weight of 224.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 146424210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).