2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene

C10H17ClS — CID 91549283

IUPAC2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
SMILESCCSCC(=CC=C(C)Cl)CC
InChIInChI=1S/C10H17ClS/c1-4-10(8-12-5-2)7-6-9(3)11/h6-7H,4-5,8H2,1-3H3
InChIKeyGVYPFUDJMATKOP-UHFFFAOYSA-N
MW204.77 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene

2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene (PubChem CID 91549283) has the molecular formula C10H17ClS and a molecular weight of 204.77 g/mol. Its IUPAC name is 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene.

Molecular Properties

Compound Name2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
PubChem CID91549283
Molecular FormulaC10H17ClS
Molecular Weight204.77 g/mol
Exact Mass204.07
IUPAC Name2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
SMILESCCSCC(=CC=C(C)Cl)CC
InChIInChI=1S/C10H17ClS/c1-4-10(8-12-5-2)7-6-9(3)11/h6-7H,4-5,8H2,1-3H3
InChIKeyGVYPFUDJMATKOP-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.77
LogP ≤ 54.22
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

7-Tert-butyl-4-methyl-2,3-dihydrothiepine
CID 12791672
(E)-4-tert-butylsulfanyl-3-methylpent-2-ene
CID 17759101
2-Methyl-1-[(2-methylpent-2-EN-1-YL)sulfanyl]pent-2-ene
CID 71327748
3-Methyl-2-butenyl-methylsulfide
CID 129667670
3-Methyl-4-propylsulfanylpent-2-ene
CID 134866824
Butyl furfuryl sulfide
CID 528325
6-tert-butyl-2,4-dimethyl-2H-thiopyran
CID 121218619
(3E)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 21034835
(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 58597093
(5Z)-3-methyl-5-(3-methylbutan-2-ylidene)-2H-thiopyran
CID 58718713
4-Butan-2-ylsulfanyl-2-methylpent-2-ene
CID 59881880
2,5-Dimethyl-3-(2-methylpropylidene)thiophene
CID 67793450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene?
The IUPAC name of 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene (CID 91549283) is 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene.
What is the SMILES notation for 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene?
The canonical SMILES for 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene is CCSCC(=CC=C(C)Cl)CC.
What is the InChIKey of 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene?
The InChIKey is GVYPFUDJMATKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClS/c1-4-10(8-12-5-2)7-6-9(3)11/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene?
2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene has a molecular weight of 204.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene is sourced from PubChem (CID 91549283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).