4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol

C11H23NS2 — CID 107460099

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol
SMILESCC1(C)CCN(CCCCS)CCS1
InChIInChI=1S/C11H23NS2/c1-11(2)5-7-12(8-10-14-11)6-3-4-9-13/h13H,3-10H2,1-2H3
InChIKeyQYXODPDOWIWOMW-UHFFFAOYSA-N
MW233.45 g/mol
LogP2.91
Rot. Bonds4

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol

4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol (PubChem CID 107460099) has the molecular formula C11H23NS2 and a molecular weight of 233.45 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol
PubChem CID107460099
Molecular FormulaC11H23NS2
Molecular Weight233.45 g/mol
Exact Mass233.13
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol
SMILESCC1(C)CCN(CCCCS)CCS1
InChIInChI=1S/C11H23NS2/c1-11(2)5-7-12(8-10-14-11)6-3-4-9-13/h13H,3-10H2,1-2H3
InChIKeyQYXODPDOWIWOMW-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol (CID 107460099) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol is CC1(C)CCN(CCCCS)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol?
The InChIKey is QYXODPDOWIWOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS2/c1-11(2)5-7-12(8-10-14-11)6-3-4-9-13/h13H,3-10H2,1-2H3.
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol has a molecular weight of 233.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)butane-1-thiol is sourced from PubChem (CID 107460099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).