5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol

C11H23NO2S2 — CID 56700649

IUPAC5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
SMILESCC(O)(CCCO)CNC1CSCCSC1
InChIInChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3
InChIKeyNAYRSVHJRKMYMN-UHFFFAOYSA-N
MW265.44 g/mol
LogP0.95
Rot. Bonds6

About 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol

5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol (PubChem CID 56700649) has the molecular formula C11H23NO2S2 and a molecular weight of 265.44 g/mol. Its IUPAC name is 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol.

Molecular Properties

Compound Name5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
PubChem CID56700649
Molecular FormulaC11H23NO2S2
Molecular Weight265.44 g/mol
Exact Mass265.12
IUPAC Name5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
SMILESCC(O)(CCCO)CNC1CSCCSC1
InChIInChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3
InChIKeyNAYRSVHJRKMYMN-UHFFFAOYSA-N
XLogP0.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol 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 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
The IUPAC name of 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol (CID 56700649) is 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol.
What is the SMILES notation for 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
The canonical SMILES for 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol is CC(O)(CCCO)CNC1CSCCSC1.
What is the InChIKey of 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
The InChIKey is NAYRSVHJRKMYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3.
What are the key properties of 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol has a molecular weight of 265.44 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol is sourced from PubChem (CID 56700649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).