3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol

C10H21NS2 — CID 107460104

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol
SMILESCC1(C)CCN(CCCS)CCS1
InChIInChI=1S/C10H21NS2/c1-10(2)4-6-11(5-3-8-12)7-9-13-10/h12H,3-9H2,1-2H3
InChIKeyCYPRIEHKAZEBLE-UHFFFAOYSA-N
MW219.42 g/mol
LogP2.52
Rot. Bonds3

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol

3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol (PubChem CID 107460104) has the molecular formula C10H21NS2 and a molecular weight of 219.42 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol
PubChem CID107460104
Molecular FormulaC10H21NS2
Molecular Weight219.42 g/mol
Exact Mass219.11
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol
SMILESCC1(C)CCN(CCCS)CCS1
InChIInChI=1S/C10H21NS2/c1-10(2)4-6-11(5-3-8-12)7-9-13-10/h12H,3-9H2,1-2H3
InChIKeyCYPRIEHKAZEBLE-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol (CID 107460104) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol is CC1(C)CCN(CCCS)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol?
The InChIKey is CYPRIEHKAZEBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS2/c1-10(2)4-6-11(5-3-8-12)7-9-13-10/h12H,3-9H2,1-2H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol has a molecular weight of 219.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1-thiol is sourced from PubChem (CID 107460104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).