2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol

C11H21NS2 — CID 107460098

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NS2/c1-10(9-13)8-12-5-4-11(2,3)14-7-6-12/h13H,1,4-9H2,2-3H3
InChIKeyMVBLHXAZCPXKFO-UHFFFAOYSA-N
MW231.43 g/mol
LogP2.69
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol (PubChem CID 107460098) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
PubChem CID107460098
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NS2/c1-10(9-13)8-12-5-4-11(2,3)14-7-6-12/h13H,1,4-9H2,2-3H3
InChIKeyMVBLHXAZCPXKFO-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol (CID 107460098) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is MVBLHXAZCPXKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-10(9-13)8-12-5-4-11(2,3)14-7-6-12/h13H,1,4-9H2,2-3H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 231.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 107460098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).