3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one

C19H27NO2S2 — CID 175175390

IUPAC3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one
SMILESCCCC(S)C(CS)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C19H27NO2S2/c1-4-7-18(24)16(12-23)15-10-13-8-9-14(20(5-2)6-3)11-17(13)22-19(15)21/h8-11,16,18,23-24H,4-7,12H2,1-3H3
InChIKeyVPBPDENGBLVQLZ-UHFFFAOYSA-N
MW365.56 g/mol
LogP4.75
Rot. Bonds8

About 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one

3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one (PubChem CID 175175390) has the molecular formula C19H27NO2S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one
PubChem CID175175390
Molecular FormulaC19H27NO2S2
Molecular Weight365.56 g/mol
Exact Mass365.15
IUPAC Name3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one
SMILESCCCC(S)C(CS)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C19H27NO2S2/c1-4-7-18(24)16(12-23)15-10-13-8-9-14(20(5-2)6-3)11-17(13)22-19(15)21/h8-11,16,18,23-24H,4-7,12H2,1-3H3
InChIKeyVPBPDENGBLVQLZ-UHFFFAOYSA-N
XLogP4.75
TPSA33.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one (CID 175175390) is 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one is CCCC(S)C(CS)c1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one?
The InChIKey is VPBPDENGBLVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S2/c1-4-7-18(24)16(12-23)15-10-13-8-9-14(20(5-2)6-3)11-17(13)22-19(15)21/h8-11,16,18,23-24H,4-7,12H2,1-3H3.
What are the key properties of 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one?
3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one has a molecular weight of 365.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 175175390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).