4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol

C26H36N2O2S2 — CID 171401345

IUPAC4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
SMILESCC(S)CCN1COc2ccc(C(C)c3ccc4c(c3)CN(CCC(C)S)CO4)cc2C1
InChIInChI=1S/C26H36N2O2S2/c1-18(31)8-10-27-14-23-12-21(4-6-25(23)29-16-27)20(3)22-5-7-26-24(13-22)15-28(17-30-26)11-9-19(2)32/h4-7,12-13,18-20,31-32H,8-11,14-17H2,1-3H3
InChIKeySNWOSIWZCKHVDY-UHFFFAOYSA-N
MW472.72 g/mol
LogP5.56
Rot. Bonds8

About 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol

4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol (PubChem CID 171401345) has the molecular formula C26H36N2O2S2 and a molecular weight of 472.72 g/mol. Its IUPAC name is 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol.

Molecular Properties

Compound Name4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
PubChem CID171401345
Molecular FormulaC26H36N2O2S2
Molecular Weight472.72 g/mol
Exact Mass472.22
IUPAC Name4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
SMILESCC(S)CCN1COc2ccc(C(C)c3ccc4c(c3)CN(CCC(C)S)CO4)cc2C1
InChIInChI=1S/C26H36N2O2S2/c1-18(31)8-10-27-14-23-12-21(4-6-25(23)29-16-27)20(3)22-5-7-26-24(13-22)15-28(17-30-26)11-9-19(2)32/h4-7,12-13,18-20,31-32H,8-11,14-17H2,1-3H3
InChIKeySNWOSIWZCKHVDY-UHFFFAOYSA-N
XLogP5.56
TPSA24.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
The IUPAC name of 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol (CID 171401345) is 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol.
What is the SMILES notation for 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
The canonical SMILES for 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol is CC(S)CCN1COc2ccc(C(C)c3ccc4c(c3)CN(CCC(C)S)CO4)cc2C1.
What is the InChIKey of 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
The InChIKey is SNWOSIWZCKHVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S2/c1-18(31)8-10-27-14-23-12-21(4-6-25(23)29-16-27)20(3)22-5-7-26-24(13-22)15-28(17-30-26)11-9-19(2)32/h4-7,12-13,18-20,31-32H,8-11,14-17H2,1-3H3.
What are the key properties of 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol has a molecular weight of 472.72 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol is sourced from PubChem (CID 171401345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).