2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine

C8H16ClNS — CID 103066325

IUPAC2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine
SMILESC=C(CCl)CSCCN(C)C
InChIInChI=1S/C8H16ClNS/c1-8(6-9)7-11-5-4-10(2)3/h1,4-7H2,2-3H3
InChIKeyDDZMRJRWTOGKIP-UHFFFAOYSA-N
MW193.74 g/mol
LogP2.08
Rot. Bonds6

About 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine

2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine (PubChem CID 103066325) has the molecular formula C8H16ClNS and a molecular weight of 193.74 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine
PubChem CID103066325
Molecular FormulaC8H16ClNS
Molecular Weight193.74 g/mol
Exact Mass193.07
IUPAC Name2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine
SMILESC=C(CCl)CSCCN(C)C
InChIInChI=1S/C8H16ClNS/c1-8(6-9)7-11-5-4-10(2)3/h1,4-7H2,2-3H3
InChIKeyDDZMRJRWTOGKIP-UHFFFAOYSA-N
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.74
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(2-methylprop-2-enylsulfanyl)ethanamine
CID 123873898
2-(3-chloro-2-methylpropyl)sulfanyl-N,N-dimethylethanamine
CID 80354518
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
CID 103066320
N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine
CID 103067641
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 103067949
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 103067950
2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 103067951
4-[2-(Chloromethyl)prop-2-enyl]-2-ethylthiomorpholine
CID 103067972
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-4-methylsulfanylbutan-2-amine
CID 103067974
4-[2-(Chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
CID 130834706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine (CID 103066325) is 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine is C=C(CCl)CSCCN(C)C.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine?
The InChIKey is DDZMRJRWTOGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNS/c1-8(6-9)7-11-5-4-10(2)3/h1,4-7H2,2-3H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine?
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine has a molecular weight of 193.74 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 103066325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).