4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane

C10H18ClNS — CID 130834706

IUPAC4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
SMILESC=C(CCl)CN1CCSCC(C)C1
InChIInChI=1S/C10H18ClNS/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h10H,1,3-8H2,2H3
InChIKeyUEDGFJSVQXOFRU-UHFFFAOYSA-N
MW219.78 g/mol
LogP2.47
Rot. Bonds3

About 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane

4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane (PubChem CID 130834706) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
PubChem CID130834706
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
SMILESC=C(CCl)CN1CCSCC(C)C1
InChIInChI=1S/C10H18ClNS/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h10H,1,3-8H2,2H3
InChIKeyUEDGFJSVQXOFRU-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.78
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Chloro-2-methylpropyl)-1,4-thiazepane
CID 64232538
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
CID 103066320
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine
CID 103066325
4-[2-(Chloromethyl)prop-2-enyl]-1,4-thiazepane
CID 103067697
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
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-4-methylsulfanylbutan-2-amine
CID 103067974
4-[2-(Chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane
CID 107458333
4-[2-(Chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide
CID 130638974
4-[2-(Chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
CID 130679650
4-[(E)-3-chloroprop-2-enyl]-6-methyl-1,4-thiazepane
CID 131244706

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane (CID 130834706) is 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane is C=C(CCl)CN1CCSCC(C)C1.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
The InChIKey is UEDGFJSVQXOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNS/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h10H,1,3-8H2,2H3.
What are the key properties of 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane has a molecular weight of 219.78 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane is sourced from PubChem (CID 130834706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).