4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol

C18H27NO3S — CID 167482660

IUPAC4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol
SMILESCC(C)(C)SNC1c2ccccc2OCC1C1(O)CCOCC1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)23-19-16-13-6-4-5-7-15(13)22-12-14(16)18(20)8-10-21-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3
InChIKeyYKIMAVAKMHXGII-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.31
Rot. Bonds3

About 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol

4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol (PubChem CID 167482660) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol
PubChem CID167482660
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol
SMILESCC(C)(C)SNC1c2ccccc2OCC1C1(O)CCOCC1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)23-19-16-13-6-4-5-7-15(13)22-12-14(16)18(20)8-10-21-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3
InChIKeyYKIMAVAKMHXGII-UHFFFAOYSA-N
XLogP3.31
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol?
The IUPAC name of 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol (CID 167482660) is 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol?
The canonical SMILES for 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol is CC(C)(C)SNC1c2ccccc2OCC1C1(O)CCOCC1.
What is the InChIKey of 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol?
The InChIKey is YKIMAVAKMHXGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)23-19-16-13-6-4-5-7-15(13)22-12-14(16)18(20)8-10-21-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3.
What are the key properties of 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol?
4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol has a molecular weight of 337.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol is sourced from PubChem (CID 167482660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).