2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide

C13H16ClNOS — CID 113236475

IUPAC2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C13H16ClNOS/c1-3-4-5-8-15-13(16)11-9-10(17-2)6-7-12(11)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyHHFVVLQTMJFGPE-ONEGZZNKSA-N
MW269.80 g/mol
LogP3.76
Rot. Bonds5

About 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide

2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide (PubChem CID 113236475) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
PubChem CID113236475
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C13H16ClNOS/c1-3-4-5-8-15-13(16)11-9-10(17-2)6-7-12(11)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyHHFVVLQTMJFGPE-ONEGZZNKSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
CID 107319089
4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
CID 115868338
2-chloro-5-methylsulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46598347
2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 103581958
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-N-(2-ethylbutyl)-5-methylsulfanylbenzamide
CID 115612538
N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
CID 114171426
N-(5-bromo-4-methylpentyl)-2-chloro-5-methylsulfanylbenzamide
CID 106157274
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide (CID 113236475) is 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is HHFVVLQTMJFGPE-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-3-4-5-8-15-13(16)11-9-10(17-2)6-7-12(11)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide?
2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 269.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 113236475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).