1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine

C14H20ClNS — CID 79180280

IUPAC1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSc1cccc(Cl)c1)NCCC
InChIInChI=1S/C14H20ClNS/c1-4-8-16-14(11(2)3)10-17-13-7-5-6-12(15)9-13/h5-7,9,14,16H,2,4,8,10H2,1,3H3
InChIKeyAEYWEADGXFXZMY-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.38
Rot. Bonds7

About 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine

1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 79180280) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
PubChem CID79180280
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSc1cccc(Cl)c1)NCCC
InChIInChI=1S/C14H20ClNS/c1-4-8-16-14(11(2)3)10-17-13-7-5-6-12(15)9-13/h5-7,9,14,16H,2,4,8,10H2,1,3H3
InChIKeyAEYWEADGXFXZMY-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79177973
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine
CID 79178412
1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine
CID 115517124
1-(3-chlorophenyl)sulfanyl-N-propyl-3-thiophen-3-ylpropan-2-amine
CID 66145811
N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086625
1-(3-chlorophenyl)sulfanyl-N-ethyl-4-methylidenehexan-2-amine
CID 66147897
1-(3-chlorophenyl)sulfanyl-5-methylsulfonyl-N-propylpentan-2-amine
CID 66147486
1-(3-chlorophenyl)-2-(3-chlorophenyl)sulfanyl-N-ethylethanamine
CID 66148934
3-[2-(3-chlorophenyl)sulfanyl-1-(propylamino)ethyl]pyridin-2-amine
CID 66146023

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine (CID 79180280) is 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine is C=C(C)C(CSc1cccc(Cl)c1)NCCC.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is AEYWEADGXFXZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-4-8-16-14(11(2)3)10-17-13-7-5-6-12(15)9-13/h5-7,9,14,16H,2,4,8,10H2,1,3H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 269.84 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 79180280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).