6-propan-2-ylsulfanylhepta-2,4-diene

C10H18S — CID 123806888

IUPAC6-propan-2-ylsulfanylhepta-2,4-diene
SMILESCC=CC=CC(C)SC(C)C
InChIInChI=1S/C10H18S/c1-5-6-7-8-10(4)11-9(2)3/h5-10H,1-4H3
InChIKeyAOKHNGHXPVXAIN-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.65
Rot. Bonds4

About 6-propan-2-ylsulfanylhepta-2,4-diene

6-propan-2-ylsulfanylhepta-2,4-diene (PubChem CID 123806888) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 6-propan-2-ylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name6-propan-2-ylsulfanylhepta-2,4-diene
PubChem CID123806888
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name6-propan-2-ylsulfanylhepta-2,4-diene
SMILESCC=CC=CC(C)SC(C)C
InChIInChI=1S/C10H18S/c1-5-6-7-8-10(4)11-9(2)3/h5-10H,1-4H3
InChIKeyAOKHNGHXPVXAIN-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-(2H)-thiapyran
CID 527054
(E)-1-methylsulfanylhept-2-ene
CID 13215828
(Z)-7-methylsulfanyl-hept-3-ene
CID 13527978
(E)-1-methylsulfanylhept-3-ene
CID 14024901
3-Ethylthio-3-hexene
CID 15905675
6-ethyl-2H-thiopyran
CID 19737637
1-Propenylpropylsulphide
CID 53869957
4-Ethylthiocyclopentadiene
CID 68403138
Di(1-cyclohepta-2,4,6-trienyl)sulfane
CID 86130057
Cyclopentadienylsulfide
CID 100951032
2-Ethyl-1-methylthiophen-1-ium
CID 138976345
9-Thiabicyclo(4.2.1)nona-2,4,7-triene
CID 142030

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-ylsulfanylhepta-2,4-diene?
The IUPAC name of 6-propan-2-ylsulfanylhepta-2,4-diene (CID 123806888) is 6-propan-2-ylsulfanylhepta-2,4-diene.
What is the SMILES notation for 6-propan-2-ylsulfanylhepta-2,4-diene?
The canonical SMILES for 6-propan-2-ylsulfanylhepta-2,4-diene is CC=CC=CC(C)SC(C)C.
What is the InChIKey of 6-propan-2-ylsulfanylhepta-2,4-diene?
The InChIKey is AOKHNGHXPVXAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-5-6-7-8-10(4)11-9(2)3/h5-10H,1-4H3.
What are the key properties of 6-propan-2-ylsulfanylhepta-2,4-diene?
6-propan-2-ylsulfanylhepta-2,4-diene has a molecular weight of 170.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-ylsulfanylhepta-2,4-diene is sourced from PubChem (CID 123806888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).