6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene

C9H13ClS — CID 123985485

IUPAC6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=CC(=CC=C(C)Cl)CSC
InChIInChI=1S/C9H13ClS/c1-4-9(7-11-3)6-5-8(2)10/h4-6H,1,7H2,2-3H3
InChIKeyGFOPPNQRJOIARP-UHFFFAOYSA-N
MW188.72 g/mol
LogP3.60
Rot. Bonds4

About 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene

6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene (PubChem CID 123985485) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
PubChem CID123985485
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=CC(=CC=C(C)Cl)CSC
InChIInChI=1S/C9H13ClS/c1-4-9(7-11-3)6-5-8(2)10/h4-6H,1,7H2,2-3H3
InChIKeyGFOPPNQRJOIARP-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.60
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

ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol
CID 143346265
(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
CID 142226074
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] thiohypochlorite
CID 153339188
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid
CID 154972761
5-chloro-N-methyl-2-propa-1,2-dienylhexa-2,4-dien-1-amine
CID 123567614
8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione
CID 130445632
(2E,4E)-2-ethenylhexa-2,4-diene-1,5-diamine
CID 155051577
(5Z,7E)-8-chloronona-1,5,7-triene
CID 142147168
(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one
CID 142115180
(2E,4E)-2-ethenyl-5-methylhepta-2,4-dien-1-amine
CID 166720058
(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
CID 155315731

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
The IUPAC name of 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene (CID 123985485) is 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene.
What is the SMILES notation for 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
The canonical SMILES for 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene is C=CC(=CC=C(C)Cl)CSC.
What is the InChIKey of 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
The InChIKey is GFOPPNQRJOIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS/c1-4-9(7-11-3)6-5-8(2)10/h4-6H,1,7H2,2-3H3.
What are the key properties of 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene has a molecular weight of 188.72 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene is sourced from PubChem (CID 123985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).