2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene

C10H13ClS — CID 123287151

IUPAC2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene
SMILESCCCSC1=CCC=C(Cl)C=C1
InChIInChI=1S/C10H13ClS/c1-2-8-12-10-5-3-4-9(11)6-7-10/h4-7H,2-3,8H2,1H3
InChIKeyNWUOPBGEHADAKG-UHFFFAOYSA-N
MW200.73 g/mol
LogP4.10
Rot. Bonds3

About 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene

2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene (PubChem CID 123287151) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene
PubChem CID123287151
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene
SMILESCCCSC1=CCC=C(Cl)C=C1
InChIInChI=1S/C10H13ClS/c1-2-8-12-10-5-3-4-9(11)6-7-10/h4-7H,2-3,8H2,1H3
InChIKeyNWUOPBGEHADAKG-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-(Methylsulfanyl)cyclohepta-1,3,5-triene
CID 12627298
1-Methylsulfanylcyclohepta-1,3,5-triene
CID 85730660
2-(Ethylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 89242827
1-(Ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene
CID 89243473
3-Chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 89343681
2-Chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
CID 91549283
(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene
CID 121285659
6-Chloro-2-propylsulfanylocta-3,5-diene
CID 123157638
2-Chloro-5-methylsulfanylcyclohexa-1,3-diene
CID 123390274
6-Chloro-3-propylsulfanylhepta-1,3,5-triene
CID 123414853
1-Chloro-4-propylsulfanylcyclohexa-1,3-diene
CID 123864545
5-Chloro-2-propylsulfanylocta-3,5-diene
CID 123909443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene (CID 123287151) is 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene is CCCSC1=CCC=C(Cl)C=C1.
What is the InChIKey of 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is NWUOPBGEHADAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-2-8-12-10-5-3-4-9(11)6-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene?
2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 200.73 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-propylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123287151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).