hex-1-en-2-ylsulfanylbenzene

C12H16S — CID 13128636

IUPAChex-1-en-2-ylsulfanylbenzene
SMILESC=C(CCCC)Sc1ccccc1
InChIInChI=1S/C12H16S/c1-3-4-8-11(2)13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8H2,1H3
InChIKeyKUMLUIHYWNCJQL-UHFFFAOYSA-N
MW192.33 g/mol
LogP4.48
Rot. Bonds5

About hex-1-en-2-ylsulfanylbenzene

hex-1-en-2-ylsulfanylbenzene (PubChem CID 13128636) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is hex-1-en-2-ylsulfanylbenzene.

Molecular Properties

Compound Namehex-1-en-2-ylsulfanylbenzene
PubChem CID13128636
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Namehex-1-en-2-ylsulfanylbenzene
SMILESC=C(CCCC)Sc1ccccc1
InChIInChI=1S/C12H16S/c1-3-4-8-11(2)13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8H2,1H3
InChIKeyKUMLUIHYWNCJQL-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-2-ylsulfanylbenzene?
The IUPAC name of hex-1-en-2-ylsulfanylbenzene (CID 13128636) is hex-1-en-2-ylsulfanylbenzene.
What is the SMILES notation for hex-1-en-2-ylsulfanylbenzene?
The canonical SMILES for hex-1-en-2-ylsulfanylbenzene is C=C(CCCC)Sc1ccccc1.
What is the InChIKey of hex-1-en-2-ylsulfanylbenzene?
The InChIKey is KUMLUIHYWNCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-3-4-8-11(2)13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of hex-1-en-2-ylsulfanylbenzene?
hex-1-en-2-ylsulfanylbenzene has a molecular weight of 192.33 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-2-ylsulfanylbenzene is sourced from PubChem (CID 13128636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).