2,3,3a,7a-tetrahydro-1-benzothiophene;ethane

C10H16S — CID 91526359

IUPAC2,3,3a,7a-tetrahydro-1-benzothiophene;ethane
SMILESC1=CC2CCSC2C=C1.CC
InChIInChI=1S/C8H10S.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2/h1-4,7-8H,5-6H2;1-2H3
InChIKeyMPPYLLPDWRBYHP-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.26
Rot. Bonds

About 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane

2,3,3a,7a-tetrahydro-1-benzothiophene;ethane (PubChem CID 91526359) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1-benzothiophene;ethane
PubChem CID91526359
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name2,3,3a,7a-tetrahydro-1-benzothiophene;ethane
SMILESC1=CC2CCSC2C=C1.CC
InChIInChI=1S/C8H10S.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2/h1-4,7-8H,5-6H2;1-2H3
InChIKeyMPPYLLPDWRBYHP-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3a,7a-Dihydro-1-benzothiophene
CID 18380278
2,3,3a,7a-Tetrahydro-1-benzothiophene
CID 19417554
Tetrahydrobenzothiophene
CID 19831276
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
3-Fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54560691
6-Fluoro-2,3,3a,4-tetrahydro-1-benzothiophene
CID 153836329
(2R,3S)-3-ethenyl-2-[(E)-pent-1-enyl]thiolane
CID 134945768
4-ethenyl-3-ethyl-3,6-dihydro-2H-thiopyran
CID 134965301
Isobutyl furfuryl sulfide
CID 528331
1,3,3a,7a-Tetrahydro-2-benzothiophene
CID 18353955
3a,4-Dihydro-1-benzothiophene
CID 18753675
5-Ethylsulfanyl-6-methylcyclohexa-1,3-diene
CID 18977816

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane?
The IUPAC name of 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane (CID 91526359) is 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane is C1=CC2CCSC2C=C1.CC.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane?
The InChIKey is MPPYLLPDWRBYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2/h1-4,7-8H,5-6H2;1-2H3.
What are the key properties of 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane?
2,3,3a,7a-tetrahydro-1-benzothiophene;ethane has a molecular weight of 168.31 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1-benzothiophene;ethane is sourced from PubChem (CID 91526359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).