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

C9H16ClNS — CID 103067697

IUPAC4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane
SMILESC=C(CCl)CN1CCCSCC1
InChIInChI=1S/C9H16ClNS/c1-9(7-10)8-11-3-2-5-12-6-4-11/h1-8H2
InChIKeyABSIUYVKYNVUIV-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.22
Rot. Bonds3

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

4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane (PubChem CID 103067697) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane
PubChem CID103067697
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane
SMILESC=C(CCl)CN1CCCSCC1
InChIInChI=1S/C9H16ClNS/c1-9(7-10)8-11-3-2-5-12-6-4-11/h1-8H2
InChIKeyABSIUYVKYNVUIV-UHFFFAOYSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.22
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-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane
CID 64682115
4-(4-Chlorobut-2-enyl)-1,4-thiazepane
CID 77051630
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
CID 103066320
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]-1,4-thiazepane 1,1-dioxide
CID 105563284
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
5-[2-(Chloromethyl)prop-2-enyl]-1,2,5-dithiazepane
CID 130708197

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane (CID 103067697) is 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane is C=C(CCl)CN1CCCSCC1.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane?
The InChIKey is ABSIUYVKYNVUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-9(7-10)8-11-3-2-5-12-6-4-11/h1-8H2.
What are the key properties of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane?
4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane has a molecular weight of 205.75 g/mol, XLogP of 2.22, 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]-1,4-thiazepane is sourced from PubChem (CID 103067697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).