5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine

C14H16S2 — CID 142037407

IUPAC5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine
SMILESC=C(C)SC1=C(C)c2ccccc2SCC1
InChIInChI=1S/C14H16S2/c1-10(2)16-13-8-9-15-14-7-5-4-6-12(14)11(13)3/h4-7H,1,8-9H2,2-3H3
InChIKeyZXIVJFHRFXVVEZ-UHFFFAOYSA-N
MW248.42 g/mol
LogP5.18
Rot. Bonds2

About 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine

5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine (PubChem CID 142037407) has the molecular formula C14H16S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine.

Molecular Properties

Compound Name5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine
PubChem CID142037407
Molecular FormulaC14H16S2
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC Name5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine
SMILESC=C(C)SC1=C(C)c2ccccc2SCC1
InChIInChI=1S/C14H16S2/c1-10(2)16-13-8-9-15-14-7-5-4-6-12(14)11(13)3/h4-7H,1,8-9H2,2-3H3
InChIKeyZXIVJFHRFXVVEZ-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethenylidene-2,3-dihydrothiochromene
CID 143818370
(2E)-2-(2,3-dihydrothiochromen-4-ylidene)acetamide
CID 67689586
8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one
CID 154103054
(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine
CID 5400234
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6017615
[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6522386
(2Z)-2-(2,3-dihydrothiochromen-4-ylidene)ethanamine
CID 63969242
4-methyl-2,3-dihydro-1,5-benzothiazepine
CID 15751915
10-oxa-8,12-dithiatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene
CID 134090714
(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide
CID 143719451
(5Z)-5-(2,3-dihydrothiochromen-4-ylidene)-1,3-thiazolidine-2,4-dione
CID 88657751
N-(2,3-dihydrothiochromen-4-ylideneamino)benzamide
CID 123570357

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine?
The IUPAC name of 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine (CID 142037407) is 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine.
What is the SMILES notation for 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine?
The canonical SMILES for 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine is C=C(C)SC1=C(C)c2ccccc2SCC1.
What is the InChIKey of 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine?
The InChIKey is ZXIVJFHRFXVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S2/c1-10(2)16-13-8-9-15-14-7-5-4-6-12(14)11(13)3/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine?
5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine has a molecular weight of 248.42 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-prop-1-en-2-ylsulfanyl-2,3-dihydro-1-benzothiepine is sourced from PubChem (CID 142037407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).