2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid

C16H14O2S — CID 87914103

IUPAC2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid
SMILESO=C(S)OCCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H14O2S/c17-16(19)18-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,19)
InChIKeyKPYBXSWYZKVABJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP4.26
Rot. Bonds3

About 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid

2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid (PubChem CID 87914103) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid
PubChem CID87914103
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid
SMILESO=C(S)OCCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H14O2S/c17-16(19)18-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,19)
InChIKeyKPYBXSWYZKVABJ-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-yl)ethyl acetate
CID 134437630
2-(9H-fluoren-9-yl)ethyl N-(2-hydroxyethyl)carbamate
CID 141394718
ethane;4-(9H-fluoren-9-yl)butan-2-one
CID 143985685
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
9H-fluoren-9-ylmethyl 2-hydroxyethyl carbonate
CID 174872937
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
2-aminoethyl N-(9H-fluoren-9-ylmethyl)carbamate
CID 170549781
4-(9H-fluoren-9-yl)butan-1-ol
CID 10060129

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid?
The IUPAC name of 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid (CID 87914103) is 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid.
What is the SMILES notation for 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid?
The canonical SMILES for 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid is O=C(S)OCCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid?
The InChIKey is KPYBXSWYZKVABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c17-16(19)18-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,19).
What are the key properties of 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid?
2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid has a molecular weight of 270.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-yl)ethoxymethanethioic S-acid is sourced from PubChem (CID 87914103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).